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

C31H31F2N3O5S — CID 134225997

IUPAC6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C)c3)cc12
InChIInChI=1S/C31H31F2N3O5S/c1-19-6-5-14-35(19)31(38)22-8-4-7-21(16-22)24-17-25-27(18-26(24)36(15-13-32)42(3,39)40)41-29(28(25)30(37)34-2)20-9-11-23(33)12-10-20/h4,7-12,16-19H,5-6,13-15H2,1-3H3,(H,34,37)
InChIKeyQYMLXZMSTQELIF-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.63
Rot. Bonds8

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

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 134225997) has the molecular formula C31H31F2N3O5S and a molecular weight of 595.67 g/mol. Its IUPAC name is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID134225997
Molecular FormulaC31H31F2N3O5S
Molecular Weight595.67 g/mol
Exact Mass595.20
IUPAC Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C)c3)cc12
InChIInChI=1S/C31H31F2N3O5S/c1-19-6-5-14-35(19)31(38)22-8-4-7-21(16-22)24-17-25-27(18-26(24)36(15-13-32)42(3,39)40)41-29(28(25)30(37)34-2)20-9-11-23(33)12-10-20/h4,7-12,16-19H,5-6,13-15H2,1-3H3,(H,34,37)
InChIKeyQYMLXZMSTQELIF-UHFFFAOYSA-N
XLogP5.63
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide (CID 134225997) is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C)c3)cc12.
What is the InChIKey of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is QYMLXZMSTQELIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O5S/c1-19-6-5-14-35(19)31(38)22-8-4-7-21(16-22)24-17-25-27(18-26(24)36(15-13-32)42(3,39)40)41-29(28(25)30(37)34-2)20-9-11-23(33)12-10-20/h4,7-12,16-19H,5-6,13-15H2,1-3H3,(H,34,37).
What are the key properties of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide?
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134225997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).