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

C64H52Cl2F6N6O7 — CID 170323179

IUPAC[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate
SMILESCO[C@@H](C)[C@H](C)n1c(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([C@@H](C)[C@H](C)OC)c4c3)cc21
InChIInChI=1S/C64H52Cl2F6N6O7/c1-33(35(3)81-5)77-57-23-37(15-19-55(57)73-59(77)25-41-21-51(71)45(29-49(41)69)53-9-7-11-61(75-53)83-31-39-13-17-43(65)27-47(39)67)63(79)85-64(80)38-16-20-56-58(24-38)78(34(2)36(4)82-6)60(74-56)26-42-22-52(72)46(30-50(42)70)54-10-8-12-62(76-54)84-32-40-14-18-44(66)28-48(40)68/h7-24,27-30,33-36H,25-26,31-32H2,1-6H3/t33-,34-,35-,36-/m0/s1
InChIKeyVSBUFFXTEITMAW-ZYADHFCISA-N
MW1202.05 g/mol
LogP15.18
Rot. Bonds20

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

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate (PubChem CID 170323179) 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-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate
PubChem CID170323179
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-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate
SMILESCO[C@@H](C)[C@H](C)n1c(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([C@@H](C)[C@H](C)OC)c4c3)cc21
InChIInChI=1S/C64H52Cl2F6N6O7/c1-33(35(3)81-5)77-57-23-37(15-19-55(57)73-59(77)25-41-21-51(71)45(29-49(41)69)53-9-7-11-61(75-53)83-31-39-13-17-43(65)27-47(39)67)63(79)85-64(80)38-16-20-56-58(24-38)78(34(2)36(4)82-6)60(74-56)26-42-22-52(72)46(30-50(42)70)54-10-8-12-62(76-54)84-32-40-14-18-44(66)28-48(40)68/h7-24,27-30,33-36H,25-26,31-32H2,1-6H3/t33-,34-,35-,36-/m0/s1
InChIKeyVSBUFFXTEITMAW-ZYADHFCISA-N
XLogP15.18
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 ≤ 515.18
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-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]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-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate (CID 170323179) is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate is CO[C@@H](C)[C@H](C)n1c(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([C@@H](C)[C@H](C)OC)c4c3)cc21.
What is the InChIKey of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate?
The InChIKey is VSBUFFXTEITMAW-ZYADHFCISA-N. The full InChI is InChI=1S/C64H52Cl2F6N6O7/c1-33(35(3)81-5)77-57-23-37(15-19-55(57)73-59(77)25-41-21-51(71)45(29-49(41)69)53-9-7-11-61(75-53)83-31-39-13-17-43(65)27-47(39)67)63(79)85-64(80)38-16-20-56-58(24-38)78(34(2)36(4)82-6)60(74-56)26-42-22-52(72)46(30-50(42)70)54-10-8-12-62(76-54)84-32-40-14-18-44(66)28-48(40)68/h7-24,27-30,33-36H,25-26,31-32H2,1-6H3/t33-,34-,35-,36-/m0/s1.
What are the key properties of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate?
[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate has a molecular weight of 1202.05 g/mol, XLogP of 15.18, 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-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S,3S)-3-methoxybutan-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170323179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).