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

C30H29F3N6O4 — CID 162737396

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

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 162737396) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 162737396
• Molecular Formula: C30H29F3N6O4
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2nn(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)cc2C(F)F)c(F)c1
• InChI: InChI=1S/C30H29F3N6O4/c31-24-11-18(13-34)1-2-20(24)17-43-29-23(28(32)33)15-39(36-29)21-5-8-37(9-6-21)16-27-35-25-4-3-19(30(40)41)12-26(25)38(27)14-22-7-10-42-22/h1-4,11-12,15,21-22,28H,5-10,14,16-17H2,(H,40,41)
• InChIKey: RTCLAXVQNRHXSR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 118.43 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	594.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 162737396) is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nn(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)cc2C(F)F)c(F)c1.

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

The InChIKey is RTCLAXVQNRHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c31-24-11-18(13-34)1-2-20(24)17-43-29-23(28(32)33)15-39(36-29)21-5-8-37(9-6-21)16-27-35-25-4-3-19(30(40)41)12-26(25)38(27)14-22-7-10-42-22/h1-4,11-12,15,21-22,28H,5-10,14,16-17H2,(H,40,41).

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

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 594.59 g/mol, XLogP of 5.08, 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-cyano-2-fluorophenyl)methoxy]-4-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).