2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide

C32H24F4N4O4S — CID 71510254

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4ccn(-c5ccc(C(F)(F)F)cc5)c4c3)cc12
InChIInChI=1S/C32H24F4N4O4S/c1-37-31(41)29-24-15-23(26(39(2)45(3,42)43)16-28(24)44-30(29)18-4-8-21(33)9-5-18)19-14-27-25(38-17-19)12-13-40(27)22-10-6-20(7-11-22)32(34,35)36/h4-17H,1-3H3,(H,37,41)
InChIKeyNPKPLCGPTSSHRD-UHFFFAOYSA-N
MW636.63 g/mol
LogP7.02
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide (PubChem CID 71510254) has the molecular formula C32H24F4N4O4S and a molecular weight of 636.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide
PubChem CID71510254
Molecular FormulaC32H24F4N4O4S
Molecular Weight636.63 g/mol
Exact Mass636.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4ccn(-c5ccc(C(F)(F)F)cc5)c4c3)cc12
InChIInChI=1S/C32H24F4N4O4S/c1-37-31(41)29-24-15-23(26(39(2)45(3,42)43)16-28(24)44-30(29)18-4-8-21(33)9-5-18)19-14-27-25(38-17-19)12-13-40(27)22-10-6-20(7-11-22)32(34,35)36/h4-17H,1-3H3,(H,37,41)
InChIKeyNPKPLCGPTSSHRD-UHFFFAOYSA-N
XLogP7.02
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide (CID 71510254) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4ccn(-c5ccc(C(F)(F)F)cc5)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide?
The InChIKey is NPKPLCGPTSSHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F4N4O4S/c1-37-31(41)29-24-15-23(26(39(2)45(3,42)43)16-28(24)44-30(29)18-4-8-21(33)9-5-18)19-14-27-25(38-17-19)12-13-40(27)22-10-6-20(7-11-22)32(34,35)36/h4-17H,1-3H3,(H,37,41).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide has a molecular weight of 636.63 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71510254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).