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

C64H52Cl2F6N6O7 — CID 170323141

IUPAC[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate
SMILESCOC(C)(C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(Cl)cc7F)n6)cc5F)n(CC(C)(C)OC)c4c3)cc21
InChIInChI=1S/C64H52Cl2F6N6O7/c1-63(2,81-5)33-77-55-23-35(15-19-53(55)73-57(77)25-39-21-49(71)43(29-47(39)69)51-9-7-11-59(75-51)83-31-37-13-17-41(65)27-45(37)67)61(79)85-62(80)36-16-20-54-56(24-36)78(34-64(3,4)82-6)58(74-54)26-40-22-50(72)44(30-48(40)70)52-10-8-12-60(76-52)84-32-38-14-18-42(66)28-46(38)68/h7-24,27-30H,25-26,31-34H2,1-6H3
InChIKeyGKPGESYREQKSIH-UHFFFAOYSA-N
MW1202.05 g/mol
LogP14.84
Rot. Bonds20

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

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate (PubChem CID 170323141) has the molecular formula C64H52Cl2F6N6O7 and a molecular weight of 1202.05 g/mol. Its IUPAC name is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate
PubChem CID170323141
Molecular FormulaC64H52Cl2F6N6O7
Molecular Weight1202.05 g/mol
Exact Mass1200.32
IUPAC Name[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate
SMILESCOC(C)(C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(Cl)cc7F)n6)cc5F)n(CC(C)(C)OC)c4c3)cc21
InChIInChI=1S/C64H52Cl2F6N6O7/c1-63(2,81-5)33-77-55-23-35(15-19-53(55)73-57(77)25-39-21-49(71)43(29-47(39)69)51-9-7-11-59(75-51)83-31-37-13-17-41(65)27-45(37)67)61(79)85-62(80)36-16-20-54-56(24-36)78(34-64(3,4)82-6)58(74-54)26-40-22-50(72)44(30-48(40)70)52-10-8-12-60(76-52)84-32-38-14-18-42(66)28-46(38)68/h7-24,27-30H,25-26,31-34H2,1-6H3
InChIKeyGKPGESYREQKSIH-UHFFFAOYSA-N
XLogP14.84
TPSA141.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.05
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate (CID 170323141) is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate is COC(C)(C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(Cl)cc7F)n6)cc5F)n(CC(C)(C)OC)c4c3)cc21.
What is the InChIKey of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate?
The InChIKey is GKPGESYREQKSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52Cl2F6N6O7/c1-63(2,81-5)33-77-55-23-35(15-19-53(55)73-57(77)25-39-21-49(71)43(29-47(39)69)51-9-7-11-59(75-51)83-31-37-13-17-41(65)27-45(37)67)61(79)85-62(80)36-16-20-54-56(24-36)78(34-64(3,4)82-6)58(74-54)26-40-22-50(72)44(30-48(40)70)52-10-8-12-60(76-52)84-32-38-14-18-42(66)28-46(38)68/h7-24,27-30H,25-26,31-34H2,1-6H3.
What are the key properties of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate?
[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate has a molecular weight of 1202.05 g/mol, XLogP of 14.84, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxy-2-methylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).