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

C72H62F6N10O9 — CID 170323176

IUPAC[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1cc(-c2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)OC(=O)c7ccc8nc(Cc9cc(F)c(-c%10cccc(OCc%11ccc(-c%12cnn(CCOC)c%12)cc%11F)n%10)cc9F)n(CCOC)c8c7)cc6n5CCOC)cc4F)n3)c(F)c2)cn1
InChIInChI=1S/C72H62F6N10O9/c1-91-23-19-85-39-51(37-79-85)43-11-13-47(55(73)27-43)41-95-69-9-5-7-61(83-69)53-35-57(75)49(29-59(53)77)33-67-81-63-17-15-45(31-65(63)87(67)21-25-93-3)71(89)97-72(90)46-16-18-64-66(32-46)88(22-26-94-4)68(82-64)34-50-30-60(78)54(36-58(50)76)62-8-6-10-70(84-62)96-42-48-14-12-44(28-56(48)74)52-38-80-86(40-52)20-24-92-2/h5-18,27-32,35-40H,19-26,33-34,41-42H2,1-4H3
InChIKeyICBUPUHKLMOEGC-UHFFFAOYSA-N
MW1325.34 g/mol
LogP12.99
Rot. Bonds28

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

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323176) has the molecular formula C72H62F6N10O9 and a molecular weight of 1325.34 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170323176
Molecular FormulaC72H62F6N10O9
Molecular Weight1325.34 g/mol
Exact Mass1324.46
IUPAC Name[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1cc(-c2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)OC(=O)c7ccc8nc(Cc9cc(F)c(-c%10cccc(OCc%11ccc(-c%12cnn(CCOC)c%12)cc%11F)n%10)cc9F)n(CCOC)c8c7)cc6n5CCOC)cc4F)n3)c(F)c2)cn1
InChIInChI=1S/C72H62F6N10O9/c1-91-23-19-85-39-51(37-79-85)43-11-13-47(55(73)27-43)41-95-69-9-5-7-61(83-69)53-35-57(75)49(29-59(53)77)33-67-81-63-17-15-45(31-65(63)87(67)21-25-93-3)71(89)97-72(90)46-16-18-64-66(32-46)88(22-26-94-4)68(82-64)34-50-30-60(78)54(36-58(50)76)62-8-6-10-70(84-62)96-42-48-14-12-44(28-56(48)74)52-38-80-86(40-52)20-24-92-2/h5-18,27-32,35-40H,19-26,33-34,41-42H2,1-4H3
InChIKeyICBUPUHKLMOEGC-UHFFFAOYSA-N
XLogP12.99
TPSA195.81 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.34
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323176) is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1cc(-c2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)OC(=O)c7ccc8nc(Cc9cc(F)c(-c%10cccc(OCc%11ccc(-c%12cnn(CCOC)c%12)cc%11F)n%10)cc9F)n(CCOC)c8c7)cc6n5CCOC)cc4F)n3)c(F)c2)cn1.
What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is ICBUPUHKLMOEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62F6N10O9/c1-91-23-19-85-39-51(37-79-85)43-11-13-47(55(73)27-43)41-95-69-9-5-7-61(83-69)53-35-57(75)49(29-59(53)77)33-67-81-63-17-15-45(31-65(63)87(67)21-25-93-3)71(89)97-72(90)46-16-18-64-66(32-46)88(22-26-94-4)68(82-64)34-50-30-60(78)54(36-58(50)76)62-8-6-10-70(84-62)96-42-48-14-12-44(28-56(48)74)52-38-80-86(40-52)20-24-92-2/h5-18,27-32,35-40H,19-26,33-34,41-42H2,1-4H3.
What are the key properties of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1325.34 g/mol, XLogP of 12.99, 28 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-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).