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

C32H31FN4O5S — CID 121348609

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

2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 121348609) has the molecular formula C32H31FN4O5S and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 121348609
• Molecular Formula: C32H31FN4O5S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)c4cc5ccccn5c4)C3)cc12
• InChI: InChI=1S/C32H31FN4O5S/c1-34-31(38)29-26-16-25(21-7-6-14-37(18-21)32(39)22-15-24-8-4-5-13-36(24)19-22)27(35(2)43(3,40)41)17-28(26)42-30(29)20-9-11-23(33)12-10-20/h4-5,8-13,15-17,19,21H,6-7,14,18H2,1-3H3,(H,34,38)/t21-/m0/s1
• InChIKey: DNWZEUSPEXCQCO-NRFANRHFSA-N
• XLogP: 5.27
• TPSA: 104.34 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	602.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 121348609) is 2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-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]3CCCN(C(=O)c4cc5ccccn5c4)C3)cc12.

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

The InChIKey is DNWZEUSPEXCQCO-NRFANRHFSA-N. The full InChI is InChI=1S/C32H31FN4O5S/c1-34-31(38)29-26-16-25(21-7-6-14-37(18-21)32(39)22-15-24-8-4-5-13-36(24)19-22)27(35(2)43(3,40)41)17-28(26)42-30(29)20-9-11-23(33)12-10-20/h4-5,8-13,15-17,19,21H,6-7,14,18H2,1-3H3,(H,34,38)/t21-/m0/s1.

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

2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 602.69 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121348609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).