[2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C64H46Cl2F6N12O7 — CID 170323117

About [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323117) has the molecular formula C64H46Cl2F6N12O7 and a molecular weight of 1280.04 g/mol. Its IUPAC name is [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170323117
• Molecular Formula: C64H46Cl2F6N12O7
• Molecular Weight: 1280.04 g/mol
• Exact Mass: 1278.29
• IUPAC Name: [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cnc(-n5ccnn5)cc4Cl)c3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6ccc(F)c(OCc7cnc(-n8ccnn8)cc7Cl)c6)cc5F)n(CCOC)c4c3)cc21
• InChI: InChI=1S/C64H46Cl2F6N12O7/c1-87-17-15-81-55-21-37(5-9-53(55)77-61(81)25-39-19-51(71)43(27-49(39)69)35-3-7-47(67)57(23-35)89-33-41-31-73-59(29-45(41)65)83-13-11-75-79-83)63(85)91-64(86)38-6-10-54-56(22-38)82(16-18-88-2)62(78-54)26-40-20-52(72)44(28-50(40)70)36-4-8-48(68)58(24-36)90-34-42-32-74-60(30-46(42)66)84-14-12-76-80-84/h3-14,19-24,27-32H,15-18,25-26,33-34H2,1-2H3
• InChIKey: BHEZUAOYKPEWPR-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 203.13 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.04
LogP ≤ 5	12.44
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-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323117) is [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cnc(-n5ccnn5)cc4Cl)c3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6ccc(F)c(OCc7cnc(-n8ccnn8)cc7Cl)c6)cc5F)n(CCOC)c4c3)cc21.

What is the InChIKey of [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is BHEZUAOYKPEWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46Cl2F6N12O7/c1-87-17-15-81-55-21-37(5-9-53(55)77-61(81)25-39-19-51(71)43(27-49(39)69)35-3-7-47(67)57(23-35)89-33-41-31-73-59(29-45(41)65)83-13-11-75-79-83)63(85)91-64(86)38-6-10-54-56(22-38)82(16-18-88-2)62(78-54)26-40-20-52(72)44(28-50(40)70)36-4-8-48(68)58(24-36)90-34-42-32-74-60(30-46(42)66)84-14-12-76-80-84/h3-14,19-24,27-32H,15-18,25-26,33-34H2,1-2H3.

What are the key properties of [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

[2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1280.04 g/mol, XLogP of 12.44, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[3-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).