2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide

C29H24FN7O3 — CID 178135468

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 178135468) has the molecular formula C29H24FN7O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 178135468
• Molecular Formula: C29H24FN7O3
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: N#Cc1ccc(COc2cccc(-c3cnn(Cc4nc5ccc(C(N)=O)cc5n4CC4CCO4)c3)n2)c(F)c1
• InChI: InChI=1S/C29H24FN7O3/c30-23-10-18(12-31)4-5-20(23)17-40-28-3-1-2-24(35-28)21-13-33-36(14-21)16-27-34-25-7-6-19(29(32)38)11-26(25)37(27)15-22-8-9-39-22/h1-7,10-11,13-14,22H,8-9,15-17H2,(H2,32,38)
• InChIKey: NQDWLPGNVHMBKE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide (CID 178135468) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide is N#Cc1ccc(COc2cccc(-c3cnn(Cc4nc5ccc(C(N)=O)cc5n4CC4CCO4)c3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is NQDWLPGNVHMBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O3/c30-23-10-18(12-31)4-5-20(23)17-40-28-3-1-2-24(35-28)21-13-33-36(14-21)16-27-34-25-7-6-19(29(32)38)11-26(25)37(27)15-22-8-9-39-22/h1-7,10-11,13-14,22H,8-9,15-17H2,(H2,32,38).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 178135468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).