Also known as: 2432994-31-3, Kt-474, Kt474, N-[3-(difluoromethyl)-1-[trans-4-[[4-[[3-[1-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-3-methyl-2-oxo-1h-benzimidazol-4-yl]-2-propyn-1-yl]oxy]-1-piperidinyl]methyl]cyclohexyl]-1h-pyrazol-4-yl]-5-(1r,4r)-2-oxa-5-azabicyclo[2.2.1]hept-5-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide, N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1r,4r)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, 2sxr65p7e3

Molecular Formula

C₄₄H₄₉F₂N₁₁O₆

Molecular Weight

865.9 g/mol

InChI Key

NQGKNAVUMAHSQN-PKIOHZLWSA-N

FDA UNII

2SXR65P7E3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2.1.2 InChI

InChI=1S/C44H49F2N11O6/c1-52-39-27(4-2-6-34(39)57(44(52)61)35-11-12-37(58)50-43(35)60)5-3-19-62-30-13-16-53(17-14-30)22-26-7-9-28(10-8-26)56-24-33(38(51-56)40(45)46)48-42(59)32-21-47-55-18-15-36(49-41(32)55)54-23-31-20-29(54)25-63-31/h2,4,6,15,18,21,24,26,28-31,35,40H,7-14,16-17,19-20,22-23,25H2,1H3,(H,48,59)(H,50,58,60)/t26?,28?,29-,31-,35?/m1/s1

2.1.3 InChI Key

NQGKNAVUMAHSQN-PKIOHZLWSA-N

2.1.4 Canonical SMILES

CN1C2=C(C=CC=C2N(C1=O)C3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)N6C=C(C(=N6)C(F)F)NC(=O)C7=C8N=C(C=CN8N=C7)N9CC1CC9CO1

2.1.5 Isomeric SMILES

CN1C2=C(C=CC=C2N(C1=O)C3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)N6C=C(C(=N6)C(F)F)NC(=O)C7=C8N=C(C=CN8N=C7)N9C[C@H]1C[C@@H]9CO1

2.2 Other Identifiers

2.2.1 UNII

2SXR65P7E3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2432994-31-3

2. Kt-474

3. Kt474

4. N-[3-(difluoromethyl)-1-[trans-4-[[4-[[3-[1-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-3-methyl-2-oxo-1h-benzimidazol-4-yl]-2-propyn-1-yl]oxy]-1-piperidinyl]methyl]cyclohexyl]-1h-pyrazol-4-yl]-5-(1r,4r)-2-oxa-5-azabicyclo[2.2.1]hept-5-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

5. N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1r,4r)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6. 2sxr65p7e3

7. Schembl21998241

8. Schembl23807243

9. Schembl25986139

10. Gtpl12892

11. Kym-001

12. Glxc-26797

13. Glxc-27930

14. Ex-a8217

15. Kt-i-417

16. Sar444656

17. At41570

18. Kt-474?

19. Sar-444656

20. Compound A [wo2022174269a1]

21. Da-77150

22. Hy-145483

23. Cs-0374973

24. 5-((1r,4r)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-n-(3-(difluoromethyl)-1-((1r,4r)-4-((4-((3-(1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1h-benzo[d]imidazol-4-yl)prop-2-yn-1-yl)oxy)piperidin-1-yl)methyl)cyclohexyl)-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

25. Pyrazolo(1,5-a)pyrimidine-3-carboxamide, N-(3-(difluoromethyl)-1-(trans-4-((4-((3-(1-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-3-methyl-2-oxo-1h-benzimidazol-4-yl)-2-propyn-1-yl)oxy)-1-piperidinyl)methyl)cyclohexyl)-1h-pyrazol-4-yl)-5-(1r,4r)-2-oxa-5-azabicyclo(2.2.1)hept-5-yl-

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₄₉F₂N₁₁O₆
Molecular Weight	865.9 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	172
Heavy Atom Count	63
Formal Charge	0
Complexity	1790
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

KT-474

KT-474

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