2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid

C29H27ClF3N7O3 — CID 164914524

About 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164914524) has the molecular formula C29H27ClF3N7O3 and a molecular weight of 614.03 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164914524
• Molecular Formula: C29H27ClF3N7O3
• Molecular Weight: 614.03 g/mol
• Exact Mass: 613.18
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(n4ccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cncn3C(F)F)c2c1
• InChI: InChI=1S/C29H27ClF3N7O3/c30-20-3-1-19(23(31)12-20)16-43-27-7-10-40(36-27)21-5-8-37(9-6-21)15-26-35-24-4-2-18(28(41)42)11-25(24)38(26)14-22-13-34-17-39(22)29(32)33/h1-4,7,10-13,17,21,29H,5-6,8-9,14-16H2,(H,41,42)
• InChIKey: MMBSPCKVQDPWGY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 103.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.03
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid (CID 164914524) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(n4ccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cncn3C(F)F)c2c1.

What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is MMBSPCKVQDPWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N7O3/c30-20-3-1-19(23(31)12-20)16-43-27-7-10-40(36-27)21-5-8-37(9-6-21)15-26-35-24-4-2-18(28(41)42)11-25(24)38(26)14-22-13-34-17-39(22)29(32)33/h1-4,7,10-13,17,21,29H,5-6,8-9,14-16H2,(H,41,42).

What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 614.03 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[3-(difluoromethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164914524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).