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Also known as: 1299417-07-4, Frevecitinibum, Frevecitinib [inn], Schembl1693955, Gtpl13206, Example 7i [us8501735]

Molecular Formula

C₂₂H₂₁N₇O₂

Molecular Weight

415.4 g/mol

InChI Key

ASOKEXGIQLZRHH-HNNXBMFYSA-N

FDA UNII

5N5L287M8T

1 2D Structure

Frevecitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3S)-3-(1-methyl-2-oxo-5-pyrazolo[1,5-a]pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C22H21N7O2/c1-26-19-8-7-17(16-13-24-28-12-3-2-6-18(16)28)25-21(19)29(22(26)31)15-5-4-11-27(14-15)20(30)9-10-23/h2-3,6-8,12-13,15H,4-5,9,11,14H2,1H3/t15-/m0/s1

2.1.3 InChI Key

ASOKEXGIQLZRHH-HNNXBMFYSA-N

2.2 Other Identifiers

2.2.1 UNII

5N5L287M8T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1299417-07-4

2. Frevecitinibum

3. Frevecitinib [inn]

4. Schembl1693955

5. Gtpl13206

6. Example 7i [us8501735]

7. 5n5l287m8t

8. Hy-159536

9. D12993

10. (3s)-3-(1,2-dihydro-1-methyl-2-oxo-5-pyrazolo[1,5-a]pyridin-3-yl-3h-imidazo[4,5-b]pyridin-3-yl)-beta-oxo-1-piperidinepropanenitrile

11. 1-piperidinepropanenitrile, 3-(1,2-dihydro-1-methyl-2-oxo-5-pyrazolo[1,5-a]pyridin-3-yl-3h-imidazo[4,5-b]pyridin-3-yl)-beta-oxo-, (3s)-

12. 3-[(3s)-3-(1-methyl-2-oxo-5-pyrazolo[1,5-a]pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-oxopropanenitrile

13. 3-{(3s)-3-[1-methyl-2-oxo-5-(pyrazolo[1,5-a]pyridin-3-yl)-1,2-dihydro-3h-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-3-oxopropanenitrile

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁N₇O₂
Molecular Weight	415.4 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	97.8
Heavy Atom Count	31
Formal Charge	0
Complexity	766
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