4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C30H32F2N6O3 — CID 126962450

About 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 126962450) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 126962450
• Molecular Formula: C30H32F2N6O3
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(-n4cccn4)nc3)nc3cc(F)c(F)cc32)CC1
• InChI: InChI=1S/C30H32F2N6O3/c31-22-15-24-25(16-23(22)32)38(28(36-24)20-9-12-26(33-17-20)37-14-4-13-34-37)27(18-5-2-1-3-6-18)29(39)35-21-10-7-19(8-11-21)30(40)41/h4,9,12-19,21,27H,1-3,5-8,10-11H2,(H,35,39)(H,40,41)/t19?,21?,27-/m0/s1
• InChIKey: WYHYBBKWRQPSGE-GASOQUEOSA-N
• XLogP: 5.44
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 126962450) is 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(-n4cccn4)nc3)nc3cc(F)c(F)cc32)CC1.

What is the InChIKey of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is WYHYBBKWRQPSGE-GASOQUEOSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c31-22-15-24-25(16-23(22)32)38(28(36-24)20-9-12-26(33-17-20)37-14-4-13-34-37)27(18-5-2-1-3-6-18)29(39)35-21-10-7-19(8-11-21)30(40)41/h4,9,12-19,21,27H,1-3,5-8,10-11H2,(H,35,39)(H,40,41)/t19?,21?,27-/m0/s1.

What are the key properties of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid?

4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 562.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-(6-pyrazol-1-yl-3-pyridinyl)benzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 126962450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).