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

C30H23F2N5O4S — CID 71509460

IUPAC2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cncc(F)c5)c4c3)cc12
InChIInChI=1S/C30H23F2N5O4S/c1-33-30(38)28-23-12-22(18-6-9-24-26(10-18)37(16-35-24)21-11-20(32)14-34-15-21)25(36(2)42(3,39)40)13-27(23)41-29(28)17-4-7-19(31)8-5-17/h4-16H,1-3H3,(H,33,38)
InChIKeyWTZFMYUOYJWKNW-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.53
Rot. Bonds6

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

2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509460) has the molecular formula C30H23F2N5O4S and a molecular weight of 587.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509460
Molecular FormulaC30H23F2N5O4S
Molecular Weight587.61 g/mol
Exact Mass587.14
IUPAC Name2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cncc(F)c5)c4c3)cc12
InChIInChI=1S/C30H23F2N5O4S/c1-33-30(38)28-23-12-22(18-6-9-24-26(10-18)37(16-35-24)21-11-20(32)14-34-15-21)25(36(2)42(3,39)40)13-27(23)41-29(28)17-4-7-19(31)8-5-17/h4-16H,1-3H3,(H,33,38)
InChIKeyWTZFMYUOYJWKNW-UHFFFAOYSA-N
XLogP5.53
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509460) is 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-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(-c3ccc4ncn(-c5cncc(F)c5)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is WTZFMYUOYJWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O4S/c1-33-30(38)28-23-12-22(18-6-9-24-26(10-18)37(16-35-24)21-11-20(32)14-34-15-21)25(36(2)42(3,39)40)13-27(23)41-29(28)17-4-7-19(31)8-5-17/h4-16H,1-3H3,(H,33,38).
What are the key properties of 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 587.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-(5-fluoro-3-pyridinyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).