2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine

C25H25F2N9O2S — CID 134455452

About 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455452) has the molecular formula C25H25F2N9O2S and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134455452
• Molecular Formula: C25H25F2N9O2S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.18
• IUPAC Name: 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: Cc1cc(Nc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc(C)n1
• InChI: InChI=1S/C25H25F2N9O2S/c1-12-11-36(4)35-21(12)15-6-7-16(18(9-15)39(5,37)38)30-17-10-20(31-19-8-13(2)28-14(3)29-19)32-24-22(17)33-25(34-24)23(26)27/h6-11,23H,1-5H3,(H3,28,29,30,31,32,33,34)
• InChIKey: GDDVOBNNNDFLQE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 143.37 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	553.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455452) is 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is Cc1cc(Nc2cc(Nc3ccc(-c4nn(C)cc4C)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc(C)n1.

What is the InChIKey of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is GDDVOBNNNDFLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O2S/c1-12-11-36(4)35-21(12)15-6-7-16(18(9-15)39(5,37)38)30-17-10-20(31-19-8-13(2)28-14(3)29-19)32-24-22(17)33-25(34-24)23(26)27/h6-11,23H,1-5H3,(H3,28,29,30,31,32,33,34).

What are the key properties of 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine?

2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 553.60 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-7-N-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-5-N-(2,6-dimethylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).