5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide

C32H32F2N4O5S — CID 121360302

IUPAC5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCNC(=O)C1c2cc([C@H]3CCCN(C(=O)c4c[nH]c5cc(F)ccc45)C3)c(N(C)S(C)(=O)=O)cc2OC1c1ccc(F)cc1
InChIInChI=1S/C32H32F2N4O5S/c1-35-31(39)29-24-14-23(19-5-4-12-38(17-19)32(40)25-16-36-26-13-21(34)10-11-22(25)26)27(37(2)44(3,41)42)15-28(24)43-30(29)18-6-8-20(33)9-7-18/h6-11,13-16,19,29-30,36H,4-5,12,17H2,1-3H3,(H,35,39)/t19-,29?,30?/m0/s1
InChIKeyYENWNCNYMPRQPV-LFSSYFFGSA-N
MW622.69 g/mol
LogP4.82
Rot. Bonds6

About 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide

5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 121360302) has the molecular formula C32H32F2N4O5S and a molecular weight of 622.69 g/mol. Its IUPAC name is 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID121360302
Molecular FormulaC32H32F2N4O5S
Molecular Weight622.69 g/mol
Exact Mass622.21
IUPAC Name5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCNC(=O)C1c2cc([C@H]3CCCN(C(=O)c4c[nH]c5cc(F)ccc45)C3)c(N(C)S(C)(=O)=O)cc2OC1c1ccc(F)cc1
InChIInChI=1S/C32H32F2N4O5S/c1-35-31(39)29-24-14-23(19-5-4-12-38(17-19)32(40)25-16-36-26-13-21(34)10-11-22(25)26)27(37(2)44(3,41)42)15-28(24)43-30(29)18-6-8-20(33)9-7-18/h6-11,13-16,19,29-30,36H,4-5,12,17H2,1-3H3,(H,35,39)/t19-,29?,30?/m0/s1
InChIKeyYENWNCNYMPRQPV-LFSSYFFGSA-N
XLogP4.82
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.69
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 121360302) is 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide is CNC(=O)C1c2cc([C@H]3CCCN(C(=O)c4c[nH]c5cc(F)ccc45)C3)c(N(C)S(C)(=O)=O)cc2OC1c1ccc(F)cc1.
What is the InChIKey of 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is YENWNCNYMPRQPV-LFSSYFFGSA-N. The full InChI is InChI=1S/C32H32F2N4O5S/c1-35-31(39)29-24-14-23(19-5-4-12-38(17-19)32(40)25-16-36-26-13-21(34)10-11-22(25)26)27(37(2)44(3,41)42)15-28(24)43-30(29)18-6-8-20(33)9-7-18/h6-11,13-16,19,29-30,36H,4-5,12,17H2,1-3H3,(H,35,39)/t19-,29?,30?/m0/s1.
What are the key properties of 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide?
5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 622.69 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(6-fluoro-1H-indole-3-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121360302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).