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

C30H29FN6O5S — CID 87055565

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

2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055565) has the molecular formula C30H29FN6O5S and a molecular weight of 604.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 87055565
• Molecular Formula: C30H29FN6O5S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-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]3CCCC(C(=O)c4nc5ncccc5[nH]4)N3)cc12
• InChI: InChI=1S/C30H29FN6O5S/c1-32-30(39)25-19-14-18(20-6-4-7-21(34-20)26(38)29-35-22-8-5-13-33-28(22)36-29)23(37(2)43(3,40)41)15-24(19)42-27(25)16-9-11-17(31)12-10-16/h5,8-15,20-21,34H,4,6-7H2,1-3H3,(H,32,39)(H,33,35,36)/t20-,21?/m0/s1
• InChIKey: ONKSSTFWOFQEJP-BGERDNNASA-N
• XLogP: 4.33
• TPSA: 150.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055565) is 2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-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]3CCCC(C(=O)c4nc5ncccc5[nH]4)N3)cc12.

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

The InChIKey is ONKSSTFWOFQEJP-BGERDNNASA-N. The full InChI is InChI=1S/C30H29FN6O5S/c1-32-30(39)25-19-14-18(20-6-4-7-21(34-20)26(38)29-35-22-8-5-13-33-28(22)36-29)23(37(2)43(3,40)41)15-24(19)42-27(25)16-9-11-17(31)12-10-16/h5,8-15,20-21,34H,4,6-7H2,1-3H3,(H,32,39)(H,33,35,36)/t20-,21?/m0/s1.

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

2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[(2S)-6-(1H-imidazo[4,5-b]pyridine-2-carbonyl)piperidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).