1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile

2.1.2 InChI

InChI=1S/C17H19N7/c18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15/h6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22)/t14-/m1/s1

2.1.3 InChI Key

ZGENDZDSLYKCSI-CQSZACIVSA-N

2.2 Other Identifiers

2.2.1 UNII

A4V35P6KWS

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1948242-59-8

2. A4v35p6kws

3. (3r)-3-[3-amino-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile

4. (3r)-3-(3-amino-4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)-3-cyclopentylpropanenitrile

5. Refchem:1098160

6. Rovadicitinib [inn]

7. Chembl5314485

8. Schembl17858699

9. Gtpl12384

10. Us10561657, Example 5

11. Bdbm433327

12. Glxc-27915

13. Example 5 [us10561657b2]

14. Da-77542

15. Hy-148798

16. Cs-0641156

17. (3r)-3-[3-amino-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h- Pyrazol-1-yl]-3-cyclopentylpropanenitrile

18. (betar)-3-amino-beta-cyclopentyl-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazole-1-propanenitrile

19. 1h-pyrazole-1-propanenitrile, 3-amino-beta-cyclopentyl-4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-, (betar)-

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉N₇
Molecular Weight	321.4 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	109
Heavy Atom Count	24
Formal Charge	0
Complexity	483
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

Rovadicitinib