2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C27H23ClN4O2 — CID 56960102

About 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56960102) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 56960102
• Molecular Formula: C27H23ClN4O2
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.15
• IUPAC Name: 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
• SMILES: N#Cc1ccc2nc(-c3cnc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3Cl)[nH]c2c1
• InChI: InChI=1S/C27H23ClN4O2/c28-22-13-24(30-15-21(22)27-31-23-10-3-17(14-29)11-25(23)32-27)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-26(33)34/h3,6-11,13,15-16,18H,1-2,4-5,12H2,(H,31,32)(H,33,34)
• InChIKey: UGQUPHCKWRYXTE-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 56960102) is 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is N#Cc1ccc2nc(-c3cnc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3Cl)[nH]c2c1.

What is the InChIKey of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

The InChIKey is UGQUPHCKWRYXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c28-22-13-24(30-15-21(22)27-31-23-10-3-17(14-29)11-25(23)32-27)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-26(33)34/h3,6-11,13,15-16,18H,1-2,4-5,12H2,(H,31,32)(H,33,34).

What are the key properties of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 470.96 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56960102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).