5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C31H32N6O5S — CID 121356437

About 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 121356437) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 121356437
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(C(=O)c4nc5ncccc5[nH]4)C3)cc12
• InChI: InChI=1S/C31H32N6O5S/c1-18-9-11-19(12-10-18)27-26(30(38)32-2)22-15-21(24(16-25(22)42-27)36(3)43(4,40)41)20-7-6-14-37(17-20)31(39)29-34-23-8-5-13-33-28(23)35-29/h5,8-13,15-16,20H,6-7,14,17H2,1-4H3,(H,32,38)(H,33,34,35)/t20-/m1/s1
• InChIKey: POKWSFIYDAVGFN-HXUWFJFHSA-N
• XLogP: 4.45
• TPSA: 141.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 121356437) is 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(C(=O)c4nc5ncccc5[nH]4)C3)cc12.

What is the InChIKey of 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is POKWSFIYDAVGFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-18-9-11-19(12-10-18)27-26(30(38)32-2)22-15-21(24(16-25(22)42-27)36(3)43(4,40)41)20-7-6-14-37(17-20)31(39)29-34-23-8-5-13-33-28(23)35-29/h5,8-13,15-16,20H,6-7,14,17H2,1-4H3,(H,32,38)(H,33,34,35)/t20-/m1/s1.

What are the key properties of 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 600.70 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121356437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).