2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile

C28H37ClN6O — CID 71559294

About 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile

2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile (PubChem CID 71559294) has the molecular formula C28H37ClN6O and a molecular weight of 509.10 g/mol. Its IUPAC name is 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile
• PubChem CID: 71559294
• Molecular Formula: C28H37ClN6O
• Molecular Weight: 509.10 g/mol
• Exact Mass: 508.27
• IUPAC Name: 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile
• SMILES: CN(C)C1CCN(C(=O)C2[C@H]3CN(C4=NN(c5ccc(C#N)c(Cl)c5)C(C5CCCC5)C4)C[C@@H]23)CC1
• InChI: InChI=1S/C28H37ClN6O/c1-32(2)20-9-11-33(12-10-20)28(36)27-22-16-34(17-23(22)27)26-14-25(18-5-3-4-6-18)35(31-26)21-8-7-19(15-30)24(29)13-21/h7-8,13,18,20,22-23,25,27H,3-6,9-12,14,16-17H2,1-2H3/t22-,23+,25?,27?
• InChIKey: WNJLCYWFKXPUSO-PZCWNEFMSA-N
• XLogP: 4.02
• TPSA: 66.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.10
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile (CID 71559294) is 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile is CN(C)C1CCN(C(=O)C2[C@H]3CN(C4=NN(c5ccc(C#N)c(Cl)c5)C(C5CCCC5)C4)C[C@@H]23)CC1.

What is the InChIKey of 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?

The InChIKey is WNJLCYWFKXPUSO-PZCWNEFMSA-N. The full InChI is InChI=1S/C28H37ClN6O/c1-32(2)20-9-11-33(12-10-20)28(36)27-22-16-34(17-23(22)27)26-14-25(18-5-3-4-6-18)35(31-26)21-8-7-19(15-30)24(29)13-21/h7-8,13,18,20,22-23,25,27H,3-6,9-12,14,16-17H2,1-2H3/t22-,23+,25?,27?.

What are the key properties of 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?

2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile has a molecular weight of 509.10 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-cyclopentyl-5-[(1R,5S)-6-[4-(dimethylamino)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,4-dihydropyrazol-2-yl]benzonitrile is sourced from PubChem (CID 71559294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).