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

C30H33F2N7O3 — CID 175796826

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

azane;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 175796826) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is azane;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: azane;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: 175796826
• Molecular Formula: C30H33F2N7O3
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.26
• IUPAC Name: azane;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.N#Cc1ccc(COc2ccn(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H30F2N6O3.H3N/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);1H3
• InChIKey: GFBAJWTYTOHLSR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 144.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of azane;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 azane;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 175796826) is azane;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 azane;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 azane;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.N#Cc1ccc(COc2ccn(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)CC3)n2)c(F)c1.

What is the InChIKey of azane;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 GFBAJWTYTOHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3.H3N/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);1H3.

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

azane;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 577.64 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azane;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 175796826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).