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

C29H35FN4O5 — CID 126962417

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

4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 126962417) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 126962417
• Molecular Formula: C29H35FN4O5
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(-c2nc3cc(F)ccc3n2[C@H](C(=O)NC2CCC(C(=O)O)CC2)C2CCCCC2)c(OC)n1
• InChI: InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18?,20?,25-/m0/s1
• InChIKey: JHVYRIYZUSZRSR-WNEJPSKBSA-N
• XLogP: 5.14
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 126962417) is 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is COc1ccc(-c2nc3cc(F)ccc3n2[C@H](C(=O)NC2CCC(C(=O)O)CC2)C2CCCCC2)c(OC)n1.

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

The InChIKey is JHVYRIYZUSZRSR-WNEJPSKBSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18?,20?,25-/m0/s1.

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

4-[[(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 538.62 g/mol, XLogP of 5.14, 8 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-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 126962417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).