3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C34H32N12O2 — CID 158104906

IUPAC3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC([C@@H]1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC([C@H]1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/2C17H16N6O/c2*18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h2*4,6,8-11,15H,1-3,7H2,(H,19,20,21)/t2*11-,15?/m10/s1
InChIKeyFPSGJQVPKNTMGG-ZNZHSISESA-N
MW640.71 g/mol
LogP5.29
Rot. Bonds8

About 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 158104906) has the molecular formula C34H32N12O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID158104906
Molecular FormulaC34H32N12O2
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Name3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC([C@@H]1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC([C@H]1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/2C17H16N6O/c2*18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h2*4,6,8-11,15H,1-3,7H2,(H,19,20,21)/t2*11-,15?/m10/s1
InChIKeyFPSGJQVPKNTMGG-ZNZHSISESA-N
XLogP5.29
TPSA200.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile with MolForge

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Related Compounds

Ruxolitinib
CID 25126798
Deuruxolitinib
CID 72704611
(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
CID 155570095
(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
CID 155570096
Incb 18424
CID 50878566
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile
CID 17754772
3-cyclopentyl-3-[4-[2-(4-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 162669782
N-[4-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 145984253
N-[4-[[4-[1-(cyclopentylmethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 145984852
9-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxynonanamide
CID 164609349
US9999619, Example 9
CID 53379779
US9999619, Example 105
CID 53380653

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 158104906) is 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC([C@@H]1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC([C@H]1CCC(=O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is FPSGJQVPKNTMGG-ZNZHSISESA-N. The full InChI is InChI=1S/2C17H16N6O/c2*18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h2*4,6,8-11,15H,1-3,7H2,(H,19,20,21)/t2*11-,15?/m10/s1.
What are the key properties of 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 640.71 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1R)-3-oxocyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 158104906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).