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

C27H31F2N7OS — CID 142334754

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

2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 142334754) has the molecular formula C27H31F2N7OS and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 142334754
• Molecular Formula: C27H31F2N7OS
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: CSc1cc(C2CCC(C)(C)CO2)ccc1Nc1cc(Nc2cnc(C)c(C)n2)nc2nc(C(F)F)[nH]c12
• InChI: InChI=1S/C27H31F2N7OS/c1-14-15(2)31-22(12-30-14)33-21-11-18(23-25(34-21)36-26(35-23)24(28)29)32-17-7-6-16(10-20(17)38-5)19-8-9-27(3,4)13-37-19/h6-7,10-12,19,24H,8-9,13H2,1-5H3,(H3,31,32,33,34,35,36)
• InChIKey: SLAVXNCMPZSMHV-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 142334754) is 2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine.

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

The canonical SMILES for 2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is CSc1cc(C2CCC(C)(C)CO2)ccc1Nc1cc(Nc2cnc(C)c(C)n2)nc2nc(C(F)F)[nH]c12.

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

The InChIKey is SLAVXNCMPZSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7OS/c1-14-15(2)31-22(12-30-14)33-21-11-18(23-25(34-21)36-26(35-23)24(28)29)32-17-7-6-16(10-20(17)38-5)19-8-9-27(3,4)13-37-19/h6-7,10-12,19,24H,8-9,13H2,1-5H3,(H3,31,32,33,34,35,36).

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

2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 539.66 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-7-N-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfanylphenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 142334754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).