2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

C25H27F2N7O3S — CID 134455357

About 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455357) has the molecular formula C25H27F2N7O3S and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134455357
• Molecular Formula: C25H27F2N7O3S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: Cc1ncc(Nc2cc(Nc3ccc(C4CCCCO4)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C
• InChI: InChI=1S/C25H27F2N7O3S/c1-13-14(2)29-21(12-28-13)31-20-11-17(22-24(32-20)34-25(33-22)23(26)27)30-16-8-7-15(10-19(16)38(3,35)36)18-6-4-5-9-37-18/h7-8,10-12,18,23H,4-6,9H2,1-3H3,(H3,29,30,31,32,33,34)
• InChIKey: ZDVBKKRDMVJVIA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455357) is 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is Cc1ncc(Nc2cc(Nc3ccc(C4CCCCO4)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C.

What is the InChIKey of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is ZDVBKKRDMVJVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O3S/c1-13-14(2)29-21(12-28-13)31-20-11-17(22-24(32-20)34-25(33-22)23(26)27)30-16-8-7-15(10-19(16)38(3,35)36)18-6-4-5-9-37-18/h7-8,10-12,18,23H,4-6,9H2,1-3H3,(H3,29,30,31,32,33,34).

What are the key properties of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 543.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methylsulfonyl-4-(oxan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).