2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C26H24F2N6O3S — CID 134456794

About 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456794) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134456794
• Molecular Formula: C26H24F2N6O3S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: C#Cc1cccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1
• InChI: InChI=1S/C26H24F2N6O3S/c1-3-16-9-8-12-20(29-16)31-21-15-18(30-17-10-4-5-11-19(17)38(2,35)36)23-25(32-21)34(26(33-23)24(27)28)22-13-6-7-14-37-22/h1,4-5,8-12,15,22,24H,6-7,13-14H2,2H3,(H2,29,30,31,32)
• InChIKey: KAGUUMGYLNGOJF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456794) is 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is C#Cc1cccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)n1.

What is the InChIKey of 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is KAGUUMGYLNGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3S/c1-3-16-9-8-12-20(29-16)31-21-15-18(30-17-10-4-5-11-19(17)38(2,35)36)23-25(32-21)34(26(33-23)24(27)28)22-13-6-7-14-37-22/h1,4-5,8-12,15,22,24H,6-7,13-14H2,2H3,(H2,29,30,31,32).

What are the key properties of 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?

2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 538.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).