4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid

C27H29ClF2N4O3 — CID 53324922

About 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid

4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 53324922) has the molecular formula C27H29ClF2N4O3 and a molecular weight of 531.00 g/mol. Its IUPAC name is 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 53324922
• Molecular Formula: C27H29ClF2N4O3
• Molecular Weight: 531.00 g/mol
• Exact Mass: 530.19
• IUPAC Name: 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)CC1
• InChI: InChI=1S/C27H29ClF2N4O3/c28-23-11-8-17(14-31-23)25-33-21-12-19(29)20(30)13-22(21)34(25)24(15-4-2-1-3-5-15)26(35)32-18-9-6-16(7-10-18)27(36)37/h8,11-16,18,24H,1-7,9-10H2,(H,32,35)(H,36,37)/t16?,18?,24-/m0/s1
• InChIKey: QKMXGMCRHRHLJA-QEAWBRDWSA-N
• XLogP: 5.91
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid (CID 53324922) is 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid?

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

What is the InChIKey of 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is QKMXGMCRHRHLJA-QEAWBRDWSA-N. The full InChI is InChI=1S/C27H29ClF2N4O3/c28-23-11-8-17(14-31-23)25-33-21-12-19(29)20(30)13-22(21)34(25)24(15-4-2-1-3-5-15)26(35)32-18-9-6-16(7-10-18)27(36)37/h8,11-16,18,24H,1-7,9-10H2,(H,32,35)(H,36,37)/t16?,18?,24-/m0/s1.

What are the key properties of 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid?

4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 531.00 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53324922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).