5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H32F2N4O5S — CID 138497013

IUPAC5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-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([C@@H]3CCN(C(=O)C4=CC5=C(F)C=CCC5N4C)C3)cc12
InChIInChI=1S/C32H32F2N4O5S/c1-35-31(39)29-23-14-21(19-12-13-38(17-19)32(40)27-15-22-24(34)6-5-7-25(22)36(27)2)26(37(3)44(4,41)42)16-28(23)43-30(29)18-8-10-20(33)11-9-18/h5-6,8-11,14-16,19,25H,7,12-13,17H2,1-4H3,(H,35,39)/t19-,25?/m1/s1
InChIKeyKWVVXVAOHYUHCH-OEPVSBQMSA-N
MW622.69 g/mol
LogP4.69
Rot. Bonds6

About 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 138497013) has the molecular formula C32H32F2N4O5S and a molecular weight of 622.69 g/mol. Its IUPAC name is 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID138497013
Molecular FormulaC32H32F2N4O5S
Molecular Weight622.69 g/mol
Exact Mass622.21
IUPAC Name5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-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([C@@H]3CCN(C(=O)C4=CC5=C(F)C=CCC5N4C)C3)cc12
InChIInChI=1S/C32H32F2N4O5S/c1-35-31(39)29-23-14-21(19-12-13-38(17-19)32(40)27-15-22-24(34)6-5-7-25(22)36(27)2)26(37(3)44(4,41)42)16-28(23)43-30(29)18-8-10-20(33)11-9-18/h5-6,8-11,14-16,19,25H,7,12-13,17H2,1-4H3,(H,35,39)/t19-,25?/m1/s1
InChIKeyKWVVXVAOHYUHCH-OEPVSBQMSA-N
XLogP4.69
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.69
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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

Related Compounds

2-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121356422
2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87056136
5-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348575
5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356515
2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348609
5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 163467696
5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055973
5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87054989
6-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]-5-[1-(6-fluoro-1,3-benzothiazole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 144763765
2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123336805
5-[(3S)-1-[4-ethenyl-5-(1-methoxyethenyl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 144763880
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
CID 121356498

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 138497013) is 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-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([C@@H]3CCN(C(=O)C4=CC5=C(F)C=CCC5N4C)C3)cc12.
What is the InChIKey of 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is KWVVXVAOHYUHCH-OEPVSBQMSA-N. The full InChI is InChI=1S/C32H32F2N4O5S/c1-35-31(39)29-23-14-21(19-12-13-38(17-19)32(40)27-15-22-24(34)6-5-7-25(22)36(27)2)26(37(3)44(4,41)42)16-28(23)43-30(29)18-8-10-20(33)11-9-18/h5-6,8-11,14-16,19,25H,7,12-13,17H2,1-4H3,(H,35,39)/t19-,25?/m1/s1.
What are the key properties of 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 622.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(4-fluoro-1-methyl-7,7a-dihydroindole-2-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138497013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).