[2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C64H50F4N12O7 — CID 170322925

About [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170322925) has the molecular formula C64H50F4N12O7 and a molecular weight of 1175.17 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170322925
• Molecular Formula: C64H50F4N12O7
• Molecular Weight: 1175.17 g/mol
• Exact Mass: 1174.39
• IUPAC Name: [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5ccnc5)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-n8ccnc8)nc7)n6)cc5F)n(CCOC)c4c3)cc21
• InChI: InChI=1S/C64H50F4N12O7/c1-83-23-21-79-55-27-41(11-13-53(55)73-59(79)29-43-25-49(67)45(31-47(43)65)51-5-3-7-61(75-51)85-35-39-9-15-57(71-33-39)77-19-17-69-37-77)63(81)87-64(82)42-12-14-54-56(28-42)80(22-24-84-2)60(74-54)30-44-26-50(68)46(32-48(44)66)52-6-4-8-62(76-52)86-36-40-10-16-58(72-34-40)78-20-18-70-38-78/h3-20,25-28,31-34,37-38H,21-24,29-30,35-36H2,1-2H3
• InChIKey: DMPZVHMHTMOMBJ-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 203.13 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.17
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170322925) is [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-n5ccnc5)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-n8ccnc8)nc7)n6)cc5F)n(CCOC)c4c3)cc21.

What is the InChIKey of [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is DMPZVHMHTMOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50F4N12O7/c1-83-23-21-79-55-27-41(11-13-53(55)73-59(79)29-43-25-49(67)45(31-47(43)65)51-5-3-7-61(75-51)85-35-39-9-15-57(71-33-39)77-19-17-69-37-77)63(81)87-64(82)42-12-14-54-56(28-42)80(22-24-84-2)60(74-54)30-44-26-50(68)46(32-48(44)66)52-6-4-8-62(76-52)86-36-40-10-16-58(72-34-40)78-20-18-70-38-78/h3-20,25-28,31-34,37-38H,21-24,29-30,35-36H2,1-2H3.

What are the key properties of [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

[2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1175.17 g/mol, XLogP of 10.86, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170322925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).