5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H33F2N3O5S — CID 134226233

IUPAC5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)NC(C4CC4)C4CC4)c3)cc12
InChIInChI=1S/C33H33F2N3O5S/c1-36-33(40)29-26-17-25(22-4-3-5-23(16-22)32(39)37-30(19-6-7-19)20-8-9-20)27(38(15-14-34)44(2,41)42)18-28(26)43-31(29)21-10-12-24(35)13-11-21/h3-5,10-13,16-20,30H,6-9,14-15H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyPKGVOEVBCWZKEO-UHFFFAOYSA-N
MW621.71 g/mol
LogP5.92
Rot. Bonds11

About 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 134226233) has the molecular formula C33H33F2N3O5S and a molecular weight of 621.71 g/mol. Its IUPAC name is 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID134226233
Molecular FormulaC33H33F2N3O5S
Molecular Weight621.71 g/mol
Exact Mass621.21
IUPAC Name5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)NC(C4CC4)C4CC4)c3)cc12
InChIInChI=1S/C33H33F2N3O5S/c1-36-33(40)29-26-17-25(22-4-3-5-23(16-22)32(39)37-30(19-6-7-19)20-8-9-20)27(38(15-14-34)44(2,41)42)18-28(26)43-31(29)21-10-12-24(35)13-11-21/h3-5,10-13,16-20,30H,6-9,14-15H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyPKGVOEVBCWZKEO-UHFFFAOYSA-N
XLogP5.92
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 122503984
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226003
5-[3-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134215677
5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122503970
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate
CID 134227508
6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 145141941
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide
CID 122500003
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226138

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 134226233) is 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)NC(C4CC4)C4CC4)c3)cc12.
What is the InChIKey of 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PKGVOEVBCWZKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O5S/c1-36-33(40)29-26-17-25(22-4-3-5-23(16-22)32(39)37-30(19-6-7-19)20-8-9-20)27(38(15-14-34)44(2,41)42)18-28(26)43-31(29)21-10-12-24(35)13-11-21/h3-5,10-13,16-20,30H,6-9,14-15H2,1-2H3,(H,36,40)(H,37,39).
What are the key properties of 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 621.71 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134226233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).