1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C18H21ClN8O/c1-18-10-26(15(28)3-4-20)7-12(18)8-27(11-18)16-14(19)6-21-17(24-16)23-13-5-22-25(2)9-13/h5-6,9,12H,3,7-8,10-11H2,1-2H3,(H,21,23,24)/t12-,18+/m0/s1

2.1.3 InChI Key

OWDNRVGFIXZHAC-KPZWWZAWSA-N

2.2 Other Identifiers

2.2.1 UNII

WQE4ATH4KC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Soficitinib [inn]

2. Wqe4ath4kc

3. Schembl22856037

4. Gtpl14068

5. Compound 20 [wo2020259584]

6. (3as,6ar)-5-[5-chloro-2-[(1-methyl-1h-pyrazol-4-yl)amino]-4-pyrimidinyl]hexahydro-3a-methyl-beta-oxopyrrolo[3,4-c]pyrrole-2(1h)-propanenitrile

7. 2574524-67-5

8. 3-[(3as,6ar)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1h-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile

9. Pyrrolo[3,4-c]pyrrole-2(1h)-propanenitrile, 5-[5-chloro-2-[(1-methyl-1h-pyrazol-4-yl)amino]-4-pyrimidinyl]hexahydro-3a-methyl-beta-oxo-, (3as,6ar)-

2.4 Create Date

2021-01-30

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁ClN₈O
Molecular Weight	400.9 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	103
Heavy Atom Count	28
Formal Charge	0
Complexity	655
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Soficitinib

Soficitinib

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