5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H25FN6O4S — CID 123622721

About 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123622721) has the molecular formula C32H25FN6O4S and a molecular weight of 608.66 g/mol. Its IUPAC name is 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123622721
• Molecular Formula: C32H25FN6O4S
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.16
• IUPAC Name: 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-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(-c3cc(C#N)cc(-c4nc5nccc(C)c5[nH]4)c3)cc12
• InChI: InChI=1S/C32H25FN6O4S/c1-17-9-10-36-31-28(17)37-30(38-31)21-12-18(16-34)11-20(13-21)23-14-24-26(15-25(23)39(3)44(4,41)42)43-29(27(24)32(40)35-2)19-5-7-22(33)8-6-19/h5-15H,1-4H3,(H,35,40)(H,36,37,38)
• InChIKey: SIGPJYFTDVJIOJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 144.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123622721) is 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-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(-c3cc(C#N)cc(-c4nc5nccc(C)c5[nH]4)c3)cc12.

What is the InChIKey of 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is SIGPJYFTDVJIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O4S/c1-17-9-10-36-31-28(17)37-30(38-31)21-12-18(16-34)11-20(13-21)23-14-24-26(15-25(23)39(3)44(4,41)42)43-29(27(24)32(40)35-2)19-5-7-22(33)8-6-19/h5-15H,1-4H3,(H,35,40)(H,36,37,38).

What are the key properties of 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 608.66 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyano-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123622721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).