2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C37H27ClF3N5O4 — CID 175524611

About 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524611) has the molecular formula C37H27ClF3N5O4 and a molecular weight of 698.10 g/mol. Its IUPAC name is 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524611
• Molecular Formula: C37H27ClF3N5O4
• Molecular Weight: 698.10 g/mol
• Exact Mass: 697.17
• IUPAC Name: 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cn1ncc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)c(F)c2)c1Cl
• InChI: InChI=1S/C37H27ClF3N5O4/c1-45-36(38)23(18-42-45)7-5-21-6-8-24(28(39)13-21)20-50-35-4-2-3-31(44-35)27-17-29(40)25(14-30(27)41)16-34-43-32-10-9-22(37(47)48)15-33(32)46(34)19-26-11-12-49-26/h2-4,6,8-10,13-15,17-18,26H,11-12,16,19-20H2,1H3,(H,47,48)
• InChIKey: PMFXAHAKXPGUGH-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.10
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524611) is 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cn1ncc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)cc4F)n3)c(F)c2)c1Cl.

What is the InChIKey of 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is PMFXAHAKXPGUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27ClF3N5O4/c1-45-36(38)23(18-42-45)7-5-21-6-8-24(28(39)13-21)20-50-35-4-2-3-31(44-35)27-17-29(40)25(14-30(27)41)16-34-43-32-10-9-22(37(47)48)15-33(32)46(34)19-26-11-12-49-26/h2-4,6,8-10,13-15,17-18,26H,11-12,16,19-20H2,1H3,(H,47,48).

What are the key properties of 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 698.10 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-[2-(5-chloro-1-methylpyrazol-4-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).