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

C30H24FN5O4S — CID 71509540

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccnc5)c4c3)cc12
InChIInChI=1S/C30H24FN5O4S/c1-32-30(37)28-23-14-22(19-8-11-24-26(13-19)36(17-34-24)21-5-4-12-33-16-21)25(35(2)41(3,38)39)15-27(23)40-29(28)18-6-9-20(31)10-7-18/h4-17H,1-3H3,(H,32,37)
InChIKeyPJWVDWBKBGMLCI-UHFFFAOYSA-N
MW569.62 g/mol
LogP5.40
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (PubChem CID 71509540) has the molecular formula C30H24FN5O4S and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
PubChem CID71509540
Molecular FormulaC30H24FN5O4S
Molecular Weight569.62 g/mol
Exact Mass569.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccnc5)c4c3)cc12
InChIInChI=1S/C30H24FN5O4S/c1-32-30(37)28-23-14-22(19-8-11-24-26(13-19)36(17-34-24)21-5-4-12-33-16-21)25(35(2)41(3,38)39)15-27(23)40-29(28)18-6-9-20(31)10-7-18/h4-17H,1-3H3,(H,32,37)
InChIKeyPJWVDWBKBGMLCI-UHFFFAOYSA-N
XLogP5.40
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (CID 71509540) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccnc5)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The InChIKey is PJWVDWBKBGMLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O4S/c1-32-30(37)28-23-14-22(19-8-11-24-26(13-19)36(17-34-24)21-5-4-12-33-16-21)25(35(2)41(3,38)39)15-27(23)40-29(28)18-6-9-20(31)10-7-18/h4-17H,1-3H3,(H,32,37).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide has a molecular weight of 569.62 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).