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

C28H31ClF2N4O4 — CID 53320955

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

4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 53320955) has the molecular formula C28H31ClF2N4O4 and a molecular weight of 561.03 g/mol. Its IUPAC name is 4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 53320955
• Molecular Formula: C28H31ClF2N4O4
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.20
• IUPAC Name: 4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(C(=O)O)CC2)C2CCCCC2)c(Cl)n1
• InChI: InChI=1S/C28H31ClF2N4O4/c1-39-23-12-11-18(25(29)34-23)26-33-21-13-19(30)20(31)14-22(21)35(26)24(15-5-3-2-4-6-15)27(36)32-17-9-7-16(8-10-17)28(37)38/h11-17,24H,2-10H2,1H3,(H,32,36)(H,37,38)/t16?,17?,24-/m0/s1
• InChIKey: MHXBXKCNLBAHRJ-DFSZNTFHSA-N
• XLogP: 5.92
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid (CID 53320955) is 4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid is COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(C(=O)O)CC2)C2CCCCC2)c(Cl)n1.

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

The InChIKey is MHXBXKCNLBAHRJ-DFSZNTFHSA-N. The full InChI is InChI=1S/C28H31ClF2N4O4/c1-39-23-12-11-18(25(29)34-23)26-33-21-13-19(30)20(31)14-22(21)35(26)24(15-5-3-2-4-6-15)27(36)32-17-9-7-16(8-10-17)28(37)38/h11-17,24H,2-10H2,1H3,(H,32,36)(H,37,38)/t16?,17?,24-/m0/s1.

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

4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 561.03 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[2-(2-chloro-6-methoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53320955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).