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Also known as: Povorcitinib [inn], N0jwc7ro00, (s)-4-(3-(cyanomethyl)-3-(3',5'-dimethyl-1h,1'h-(4,4'-bipyrazol)-1-yl)azetidin-1-yl)-2,5-difluoro-n-(1,1,1-trifluoropropan-2-yl)benzamide, 1637677-22-5, 4-(3-(cyanomethyl)-3-(3',5'-dimethyl-1h,1'h-4,4'-bipyrazol-1-yl)azetidin-1-yl)-2,5-difluoro-n-((1s)-2,2,2-trifluoro-1-methylethyl)benzamide, 4-[3-(cyanomethyl)-3-(3',5'-dimethyl-1h,1'h-4,4'-bipyrazol-1-yl) azetidin-1-yl]-2,5-difluoro-n-[(1s)-2,2,2-trifluoro-1-methylethyl]benzamide

Molecular Formula

C₂₃H₂₂F₅N₇O

Molecular Weight

507.5 g/mol

InChI Key

MSGYSFWCPOBHEV-AWEZNQCLSA-N

FDA UNII

N0JWC7RO00

1 2D Structure

Povorcitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide

2.1.2 InChI

InChI=1S/C23H22F5N7O/c1-12-20(13(2)33-32-12)15-8-30-35(9-15)22(4-5-29)10-34(11-22)19-7-17(24)16(6-18(19)25)21(36)31-14(3)23(26,27)28/h6-9,14H,4,10-11H2,1-3H3,(H,31,36)(H,32,33)/t14-/m0/s1

2.1.3 InChI Key

MSGYSFWCPOBHEV-AWEZNQCLSA-N

2.1.4 Canonical SMILES

CC1=C(C(=NN1)C)C2=CN(N=C2)C3(CN(C3)C4=C(C=C(C(=C4)F)C(=O)NC(C)C(F)(F)F)F)CC#N

2.1.5 Isomeric SMILES

CC1=C(C(=NN1)C)C2=CN(N=C2)C3(CN(C3)C4=C(C=C(C(=C4)F)C(=O)N[C@@H](C)C(F)(F)F)F)CC#N

2.2 Other Identifiers

2.2.1 UNII

N0JWC7RO00

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Povorcitinib [inn]

2. N0jwc7ro00

3. (s)-4-(3-(cyanomethyl)-3-(3',5'-dimethyl-1h,1'h-(4,4'-bipyrazol)-1-yl)azetidin-1-yl)-2,5-difluoro-n-(1,1,1-trifluoropropan-2-yl)benzamide

4. 1637677-22-5

5. 4-(3-(cyanomethyl)-3-(3',5'-dimethyl-1h,1'h-4,4'-bipyrazol-1-yl)azetidin-1-yl)-2,5-difluoro-n-((1s)-2,2,2-trifluoro-1-methylethyl)benzamide

6. 4-[3-(cyanomethyl)-3-(3',5'-dimethyl-1h,1'h-4,4'-bipyrazol-1-yl) Azetidin-1-yl]-2,5-difluoro-n-[(1s)-2,2,2-trifluoro-1-methylethyl]benzamide

7. Benzamide, 4-(3-(cyanomethyl)-3-(3',5'-dimethyl(4,4'-bi-1h-pyrazol)-1-yl)-1-azetidinyl)-2,5-difluoro-n-((1s)-2,2,2-trifluoro-1-methylethyl)-

8. 4-[3-(cyanomethyl)-3-(3',5'-dimethyl-1h,1'h-4,4'-bipyrazol-1-yl)azetidin-1-yl]-2,5-difluoro-n-[(1s)-2,2,2-trifluoro-1-methylethyl]benzamide

9. Unii-n0jwc7ro00

10. Schembl16240136

11. Gtpl11881

12. Compound 7 [us20210238168a1]

13. Hy-145588

14. Cs-0376529

15. 4-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1h-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-2,5-difluoro-n-[(2s)-1,1,1-trifluoropropan-2-yl]benzamide

2.4 Create Date

2014-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₂F₅N₇O
Molecular Weight	507.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	507.18059916 g/mol
Monoisotopic Mass	507.18059916 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	860
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1