methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate

C32H24BrF5N4O3 — CID 166088531

About methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate (PubChem CID 166088531) has the molecular formula C32H24BrF5N4O3 and a molecular weight of 687.46 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 166088531
• Molecular Formula: C32H24BrF5N4O3
• Molecular Weight: 687.46 g/mol
• Exact Mass: 686.10
• IUPAC Name: methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1
• InChI: InChI=1S/C32H24BrF5N4O3/c1-44-31(43)18-8-24(38)30-27(9-18)42(16-32(15-34)5-6-32)28(41-30)10-17-7-22(36)20(12-21(17)35)25-3-2-4-29(40-25)45-14-26-23(37)11-19(33)13-39-26/h2-4,7-9,11-13H,5-6,10,14-16H2,1H3
• InChIKey: NMRBZQQVLYBFEY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.46
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate (CID 166088531) is methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

The InChIKey is NMRBZQQVLYBFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrF5N4O3/c1-44-31(43)18-8-24(38)30-27(9-18)42(16-32(15-34)5-6-32)28(41-30)10-17-7-22(36)20(12-21(17)35)25-3-2-4-29(40-25)45-14-26-23(37)11-19(33)13-39-26/h2-4,7-9,11-13H,5-6,10,14-16H2,1H3.

What are the key properties of methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 687.46 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(5-bromo-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166088531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).