2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H30ClFN6O4 — CID 167093750

About 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167093750) has the molecular formula C31H30ClFN6O4 and a molecular weight of 605.07 g/mol. Its IUPAC name is 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167093750
• Molecular Formula: C31H30ClFN6O4
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.20
• IUPAC Name: 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CC(c1nc2ccc(C(=O)O)cc2n1CC1CCO1)N1CCN(c2cc(Cl)cc(OCc3ccc(C#N)cc3F)n2)CC1
• InChI: InChI=1S/C31H30ClFN6O4/c1-19(30-35-26-5-4-21(31(40)41)13-27(26)39(30)17-24-6-11-42-24)37-7-9-38(10-8-37)28-14-23(32)15-29(36-28)43-18-22-3-2-20(16-34)12-25(22)33/h2-5,12-15,19,24H,6-11,17-18H2,1H3,(H,40,41)
• InChIKey: GXSFLGALRRHFSW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167093750) is 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CC(c1nc2ccc(C(=O)O)cc2n1CC1CCO1)N1CCN(c2cc(Cl)cc(OCc3ccc(C#N)cc3F)n2)CC1.

What is the InChIKey of 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is GXSFLGALRRHFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O4/c1-19(30-35-26-5-4-21(31(40)41)13-27(26)39(30)17-24-6-11-42-24)37-7-9-38(10-8-37)28-14-23(32)15-29(36-28)43-18-22-3-2-20(16-34)12-25(22)33/h2-5,12-15,19,24H,6-11,17-18H2,1H3,(H,40,41).

What are the key properties of 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 605.07 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-chloro-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167093750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).