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

C32H24FN5O4S — CID 71509249

IUPAC5-[3-(3-cyanophenyl)benzimidazol-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(-c3ccc4ncn(-c5cccc(C#N)c5)c4c3)cc12
InChIInChI=1S/C32H24FN5O4S/c1-35-32(39)30-25-15-24(21-9-12-26-28(14-21)38(18-36-26)23-6-4-5-19(13-23)17-34)27(37(2)43(3,40)41)16-29(25)42-31(30)20-7-10-22(33)11-8-20/h4-16,18H,1-3H3,(H,35,39)
InChIKeyDBJMKUGIDONTSS-UHFFFAOYSA-N
MW593.64 g/mol
LogP5.87
Rot. Bonds6

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

5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509249) has the molecular formula C32H24FN5O4S and a molecular weight of 593.64 g/mol. Its IUPAC name is 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509249
Molecular FormulaC32H24FN5O4S
Molecular Weight593.64 g/mol
Exact Mass593.15
IUPAC Name5-[3-(3-cyanophenyl)benzimidazol-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(-c3ccc4ncn(-c5cccc(C#N)c5)c4c3)cc12
InChIInChI=1S/C32H24FN5O4S/c1-35-32(39)30-25-15-24(21-9-12-26-28(14-21)38(18-36-26)23-6-4-5-19(13-23)17-34)27(37(2)43(3,40)41)16-29(25)42-31(30)20-7-10-22(33)11-8-20/h4-16,18H,1-3H3,(H,35,39)
InChIKeyDBJMKUGIDONTSS-UHFFFAOYSA-N
XLogP5.87
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509249) is 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(3-cyanophenyl)benzimidazol-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(-c3ccc4ncn(-c5cccc(C#N)c5)c4c3)cc12.
What is the InChIKey of 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is DBJMKUGIDONTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN5O4S/c1-35-32(39)30-25-15-24(21-9-12-26-28(14-21)38(18-36-26)23-6-4-5-19(13-23)17-34)27(37(2)43(3,40)41)16-29(25)42-31(30)20-7-10-22(33)11-8-20/h4-16,18H,1-3H3,(H,35,39).
What are the key properties of 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-cyanophenyl)benzimidazol-5-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).