6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C25H20F2N8O2S2 — CID 134456105

About 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134456105) has the molecular formula C25H20F2N8O2S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134456105
• Molecular Formula: C25H20F2N8O2S2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.11
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: Cc1nc(-c2ccc(Nc3cc(Nc4cccc(C#N)n4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)sc1C
• InChI: InChI=1S/C25H20F2N8O2S2/c1-12-13(2)38-25(29-12)14-7-8-16(18(9-14)39(3,36)37)31-17-10-20(32-19-6-4-5-15(11-28)30-19)33-23-21(17)34-24(35-23)22(26)27/h4-10,22H,1-3H3,(H3,30,31,32,33,34,35)
• InChIKey: NMXHXHLZEMGZRQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134456105) is 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is Cc1nc(-c2ccc(Nc3cc(Nc4cccc(C#N)n4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)sc1C.

What is the InChIKey of 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is NMXHXHLZEMGZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N8O2S2/c1-12-13(2)38-25(29-12)14-7-8-16(18(9-14)39(3,36)37)31-17-10-20(32-19-6-4-5-15(11-28)30-19)33-23-21(17)34-24(35-23)22(26)27/h4-10,22H,1-3H3,(H3,30,31,32,33,34,35).

What are the key properties of 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 566.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134456105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).