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

C28H26N4O2 — CID 56960661

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

2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56960661) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 56960661
• Molecular Formula: C28H26N4O2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.21
• IUPAC Name: 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
• SMILES: N#CCc1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1
• InChI: InChI=1S/C28H26N4O2/c29-14-13-19-3-11-25-26(15-19)32-28(31-25)23-10-12-24(30-17-23)22-8-6-21(7-9-22)20-4-1-18(2-5-20)16-27(33)34/h3,6-12,15,17-18,20H,1-2,4-5,13,16H2,(H,31,32)(H,33,34)
• InChIKey: NZMXXOWTESTTAP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 56960661) is 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is N#CCc1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1.

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

The InChIKey is NZMXXOWTESTTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c29-14-13-19-3-11-25-26(15-19)32-28(31-25)23-10-12-24(30-17-23)22-8-6-21(7-9-22)20-4-1-18(2-5-20)16-27(33)34/h3,6-12,15,17-18,20H,1-2,4-5,13,16H2,(H,31,32)(H,33,34).

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

2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56960661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).