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

C30H30F2N6O3 — CID 164914776

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

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164914776) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164914776
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2ccn(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H30F2N6O3/c31-18-30(8-9-30)19-37-26-14-21(29(39)40)3-4-25(26)34-27(37)16-36-10-5-23(6-11-36)38-12-7-28(35-38)41-17-22-2-1-20(15-33)13-24(22)32/h1-4,7,12-14,23H,5-6,8-11,16-19H2,(H,39,40)
• InChIKey: IRLQDIFZPZNCGN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 109.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 164914776) is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2ccn(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)CC3)n2)c(F)c1.

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

The InChIKey is IRLQDIFZPZNCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c31-18-30(8-9-30)19-37-26-14-21(29(39)40)3-4-25(26)34-27(37)16-36-10-5-23(6-11-36)38-12-7-28(35-38)41-17-22-2-1-20(15-33)13-24(22)32/h1-4,7,12-14,23H,5-6,8-11,16-19H2,(H,39,40).

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

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 560.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164914776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).