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Also known as: 1334298-90-6, Incb039110, Incb-039110, 2-(3-(4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile, Incb39110, 19j3781lpm

Molecular Formula

C₂₆H₂₃F₄N₉O

Molecular Weight

553.5 g/mol

InChI Key

KTBSXLIQKWEBRB-UHFFFAOYSA-N

FDA UNII

19J3781LPM

Itacitinib is an orally bioavailable inhibitor of Janus-associated kinase 1 (JAK1) with potential antineoplastic and immunomodulating activities. Upon oral administration, itacitinib selectively inhibits JAK-1, thereby inhibiting the phosphorylation of signal transducer and activator of transcription (STAT) proteins and the production of proinflammatory factors induced by other cytokines, including interleukin-23 (IL-23) and interleukin-6 (IL-6). The JAK-STAT pathway plays a key role in the signaling of many cytokines and growth factors and is involved in cellular proliferation, growth, hematopoiesis, and the immune response; JAK kinases may be upregulated in inflammatory diseases, myeloproliferative disorders, and various malignancies.

1 2D Structure

Itacitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2.1.2 InChI

InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)

2.1.3 InChI Key

KTBSXLIQKWEBRB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F

2.2 Other Identifiers

2.2.1 UNII

19J3781LPM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)-4-piperidinyl)-3-(4-(1h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)-3-azetidinyl)acetonitrile

2.3.2 Depositor-Supplied Synonyms

1. 1334298-90-6

2. Incb039110

3. Incb-039110

4. 2-(3-(4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile

5. Incb39110

6. 19j3781lpm

7. 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

8. 3-azetidineacetonitrile, 1-(1-((3-fluoro-2-(trifluoromethyl)-4-pyridinyl)carbonyl)-4-piperidinyl)-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)-

9. 1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]-3-azetidineacetonitrile

10. Itacitinib [usan]

11. Unii-19j3781lpm

12. 2-(3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile

13. Examlpe 294 [wo2011112662]

14. Itacitinib [inn]

15. Itacitinib (usan/inn)

16. Itacitinib [usan:inn]

17. Itacitinib [who-dd]

18. Itacitinib (incb39110)

19. Itacitinib(incb039110)

20. Itacitinib; Incb039110

21. Gtpl8364

22. Schembl2396080

23. Chembl3622820

24. C26h23f4n9o

25. Amy1814

26. Bdbm246868

27. Incb 39110

28. Incb-39110

29. Bcp13794

30. Ex-a1674

31. Nsc792849

32. Nsc796224

33. Nsc801001

34. S7812

35. Zinc118795962

36. At16231

37. Ccg-270017

38. Cs-5593

39. Db12154

40. Nsc-792849

41. Nsc-796224

42. Nsc-801001

43. Sb13363

44. {1-{1-[3-fluoro-2-(trifluoromethyl)isonicotinoyl]piperidin-4-yl}-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile

45. 1651228-00-0

46. 2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7h-pyrrolo[2,3-d]pyrimidin-4-yl}-1h-pyrazol-1-yl)azetidin-3-yl)acetonitrile

47. Ac-29031

48. As-75259

49. Hy-16997

50. A14390

51. D10944

52. Us10053465, 7

53. A902364

54. Q27891174

55. Incb039110;incb-039110;incb 039110

56. Incb39110;incb-39110;incb 39110; Incb039110; Incb-039110; Incb 039110

57. (1-(1-(3-fluoro-2-(trifluoromethyl)pyridine- 4-carbonyl)piperidin-4-yl)-3-(4-(7h-pyrrolo(2,3-d)pyrimidin- 4-yl)-1h-pyrazol-1-yl)azetidin-3-yl)acetonitrile

58. {1-{1-[3-fluoro-2- (trifluoromethyl) Isonicotinoyl] Piperidin-4- Yl}-3-[4-(7h- Pyrrolo[2,3- D]pyrimidin-4-yl)- 1h-pyrazol-1- Yl]azetidin-3- Yl}acetonitrile

59. 1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]-3-azetidineacetonitrile;itacitinib

60. 2-(3-(4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)-isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile

2.4 Create Date

2011-10-11

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₃F₄N₉O
Molecular Weight	553.5 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	553.19616904 g/mol
Monoisotopic Mass	553.19616904 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	977
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Treatment of acute graft versus host disease

5 Pharmacology and Biochemistry

5.1 ATC Code

L - Antineoplastic and immunomodulating agents

L04 - Immunosuppressants

L04A - Immunosuppressants

L04AA - Selective immunosuppressants

L04AA46 - Itacitinib

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