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

C25H25F2N9O2S — CID 134456478

IUPAC2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1ncc(Nc2cc(Nc3ccc(-c4cc(C)n(C)n4)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C
InChIInChI=1S/C25H25F2N9O2S/c1-12-8-17(35-36(12)4)15-6-7-16(19(9-15)39(5,37)38)30-18-10-20(31-21-11-28-13(2)14(3)29-21)32-24-22(18)33-25(34-24)23(26)27/h6-11,23H,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyNPVZCPNNJGYLKT-UHFFFAOYSA-N
MW553.60 g/mol
LogP4.90
Rot. Bonds7

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

2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456478) has the molecular formula C25H25F2N9O2S and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456478
Molecular FormulaC25H25F2N9O2S
Molecular Weight553.60 g/mol
Exact Mass553.18
IUPAC Name2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1ncc(Nc2cc(Nc3ccc(-c4cc(C)n(C)n4)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C
InChIInChI=1S/C25H25F2N9O2S/c1-12-8-17(35-36(12)4)15-6-7-16(19(9-15)39(5,37)38)30-18-10-20(31-21-11-28-13(2)14(3)29-21)32-24-22(18)33-25(34-24)23(26)27/h6-11,23H,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyNPVZCPNNJGYLKT-UHFFFAOYSA-N
XLogP4.90
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134456478) is 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-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-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is Cc1ncc(Nc2cc(Nc3ccc(-c4cc(C)n(C)n4)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-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is NPVZCPNNJGYLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O2S/c1-12-8-17(35-36(12)4)15-6-7-16(19(9-15)39(5,37)38)30-18-10-20(31-21-11-28-13(2)14(3)29-21)32-24-22(18)33-25(34-24)23(26)27/h6-11,23H,1-5H3,(H3,29,30,31,32,33,34).
What are the key properties of 2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-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)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylphenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).