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CAS 2212022-57-4

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2212022-57-4

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Also known as: 2212022-57-4, (s)-1-(4-fluoro-1-methyl-1h-indazol-5-yl)-3-(2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydro-2h-pyrazolo[4,3-c]pyridin-3-yl)-1h-imidazol-2(3h)-one hydrochloride, Schembl21175298, Schembl31011042, Ex-a7799h, H51575

Molecular Formula

C₂₆H₂₆ClF₂N₇O

Molecular Weight

526.0 g/mol

InChI Key

CYNJUSZQVYYUMX-NTISSMGPSA-N

1 2D Structure

CAS 2212022-57-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one;hydrochloride

2.1.2 InChI

InChI=1S/C26H25F2N7O.ClH/c1-14-11-17(12-15(2)23(14)27)35-25(22-16(3)29-8-7-19(22)31-35)34-10-9-33(26(34)36)21-6-5-20-18(24(21)28)13-30-32(20)4;/h5-6,9-13,16,29H,7-8H2,1-4H3;1H/t16-;/m0./s1

2.1.3 InChI Key

CYNJUSZQVYYUMX-NTISSMGPSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2212022-57-4

2. (s)-1-(4-fluoro-1-methyl-1h-indazol-5-yl)-3-(2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydro-2h-pyrazolo[4,3-c]pyridin-3-yl)-1h-imidazol-2(3h)-one Hydrochloride

3. Schembl21175298

4. Schembl31011042

5. Ex-a7799h

6. H51575

7. 2h-imidazol-2-one, 1-[(4s)-2-(4-fluoro-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-4-methyl-2h-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methyl-1h-indazol-5-yl)-1,3-dihydro-, Hydrochloride (1:1)

2.3 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆ClF₂N₇O
Molecular Weight	526.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	71.2
Heavy Atom Count	37
Formal Charge	0
Complexity	865
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	2

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