5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

C33H32F2N4O3S — CID 138496840

About 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 138496840) has the molecular formula C33H32F2N4O3S and a molecular weight of 602.71 g/mol. Its IUPAC name is 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 138496840
• Molecular Formula: C33H32F2N4O3S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@H]3CCCN(C(=O)c4cc5cc(F)ccc5n4C)C3)cc12
• InChI: InChI=1S/C33H32F2N4O3S/c1-36-32(40)30-25-16-24(27(38(3)43-4)17-29(25)42-31(30)19-7-9-22(34)10-8-19)20-6-5-13-39(18-20)33(41)28-15-21-14-23(35)11-12-26(21)37(28)2/h7-12,14-17,20H,5-6,13,18H2,1-4H3,(H,36,40)/t20-/m0/s1
• InChIKey: AYNUHIWAEHOQGM-FQEVSTJZSA-N
• XLogP: 6.96
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 138496840) is 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c([C@H]3CCCN(C(=O)c4cc5cc(F)ccc5n4C)C3)cc12.

What is the InChIKey of 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is AYNUHIWAEHOQGM-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H32F2N4O3S/c1-36-32(40)30-25-16-24(27(38(3)43-4)17-29(25)42-31(30)19-7-9-22(34)10-8-19)20-6-5-13-39(18-20)33(41)28-15-21-14-23(35)11-12-26(21)37(28)2/h7-12,14-17,20H,5-6,13,18H2,1-4H3,(H,36,40)/t20-/m0/s1.

What are the key properties of 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 602.71 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138496840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).