5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H26F3N5O5S — CID 89435920

IUPAC5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(F)c4nc(C)n(-c5ccc(F)c(C(N)=O)c5)c4c3)cc12
InChIInChI=1S/C33H26F3N5O5S/c1-16-39-30-25(36)11-18(12-27(30)41(16)20-9-10-24(35)22(13-20)32(37)42)21-14-23-28(15-26(21)40(3)47(4,44)45)46-31(29(23)33(43)38-2)17-5-7-19(34)8-6-17/h5-15H,1-4H3,(H2,37,42)(H,38,43)
InChIKeyWEPUFELDUBQCLM-UHFFFAOYSA-N
MW661.66 g/mol
LogP5.69
Rot. Bonds7

About 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89435920) has the molecular formula C33H26F3N5O5S and a molecular weight of 661.66 g/mol. Its IUPAC name is 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID89435920
Molecular FormulaC33H26F3N5O5S
Molecular Weight661.66 g/mol
Exact Mass661.16
IUPAC Name5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(F)c4nc(C)n(-c5ccc(F)c(C(N)=O)c5)c4c3)cc12
InChIInChI=1S/C33H26F3N5O5S/c1-16-39-30-25(36)11-18(12-27(30)41(16)20-9-10-24(35)22(13-20)32(37)42)21-14-23-28(15-26(21)40(3)47(4,44)45)46-31(29(23)33(43)38-2)17-5-7-19(34)8-6-17/h5-15H,1-4H3,(H2,37,42)(H,38,43)
InChIKeyWEPUFELDUBQCLM-UHFFFAOYSA-N
XLogP5.69
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89435920) is 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(F)c4nc(C)n(-c5ccc(F)c(C(N)=O)c5)c4c3)cc12.
What is the InChIKey of 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is WEPUFELDUBQCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O5S/c1-16-39-30-25(36)11-18(12-27(30)41(16)20-9-10-24(35)22(13-20)32(37)42)21-14-23-28(15-26(21)40(3)47(4,44)45)46-31(29(23)33(43)38-2)17-5-7-19(34)8-6-17/h5-15H,1-4H3,(H2,37,42)(H,38,43).
What are the key properties of 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 661.66 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-carbamoyl-4-fluorophenyl)-7-fluoro-2-methylbenzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).