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

C25H21F2N9O2S — CID 134455409

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

6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455409) has the molecular formula C25H21F2N9O2S and a molecular weight of 549.57 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134455409
• Molecular Formula: C25H21F2N9O2S
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.15
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: Cc1c(-c2ccc(Nc3cc(Nc4cccc(C#N)n4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)cnn1C
• InChI: InChI=1S/C25H21F2N9O2S/c1-13-16(12-29-36(13)2)14-7-8-17(19(9-14)39(3,37)38)31-18-10-21(32-20-6-4-5-15(11-28)30-20)33-24-22(18)34-25(35-24)23(26)27/h4-10,12,23H,1-3H3,(H3,30,31,32,33,34,35)
• InChIKey: TYUYHFRMFKVNQY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 154.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455409) is 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is Cc1c(-c2ccc(Nc3cc(Nc4cccc(C#N)n4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)cnn1C.

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

The InChIKey is TYUYHFRMFKVNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N9O2S/c1-13-16(12-29-36(13)2)14-7-8-17(19(9-14)39(3,37)38)31-18-10-21(32-20-6-4-5-15(11-28)30-20)33-24-22(18)34-25(35-24)23(26)27/h4-10,12,23H,1-3H3,(H3,30,31,32,33,34,35).

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

6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 549.57 g/mol, XLogP of 4.76, 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-(1,5-dimethylpyrazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).