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

C30H24F2N4O5S — CID 89436519

IUPAC5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-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(-c4nc5c(F)cccc5o4)n(C)c3)cc12
InChIInChI=1S/C30H24F2N4O5S/c1-33-29(37)26-20-13-19(17-12-23(35(2)15-17)30-34-27-21(32)6-5-7-24(27)41-30)22(36(3)42(4,38)39)14-25(20)40-28(26)16-8-10-18(31)11-9-16/h5-15H,1-4H3,(H,33,37)
InChIKeyGMQPTOWEESRAKP-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.95
Rot. Bonds6

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

5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89436519) has the molecular formula C30H24F2N4O5S and a molecular weight of 590.61 g/mol. Its IUPAC name is 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID89436519
Molecular FormulaC30H24F2N4O5S
Molecular Weight590.61 g/mol
Exact Mass590.14
IUPAC Name5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-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(-c4nc5c(F)cccc5o4)n(C)c3)cc12
InChIInChI=1S/C30H24F2N4O5S/c1-33-29(37)26-20-13-19(17-12-23(35(2)15-17)30-34-27-21(32)6-5-7-24(27)41-30)22(36(3)42(4,38)39)14-25(20)40-28(26)16-8-10-18(31)11-9-16/h5-15H,1-4H3,(H,33,37)
InChIKeyGMQPTOWEESRAKP-UHFFFAOYSA-N
XLogP5.95
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89436519) is 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-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(-c4nc5c(F)cccc5o4)n(C)c3)cc12.
What is the InChIKey of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is GMQPTOWEESRAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O5S/c1-33-29(37)26-20-13-19(17-12-23(35(2)15-17)30-34-27-21(32)6-5-7-24(27)41-30)22(36(3)42(4,38)39)14-25(20)40-28(26)16-8-10-18(31)11-9-16/h5-15H,1-4H3,(H,33,37).
What are the key properties of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 590.61 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-1-methylpyrrol-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).