7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine

C19H16ClF2IN7PS — CID 142334417

About 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine

7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 142334417) has the molecular formula C19H16ClF2IN7PS and a molecular weight of 605.78 g/mol. Its IUPAC name is 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 142334417
• Molecular Formula: C19H16ClF2IN7PS
• Molecular Weight: 605.78 g/mol
• Exact Mass: 604.96
• IUPAC Name: 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: CSc1cc(Cl)ccc1Nc1cc(Nc2ccc(C)nn2)nc2c1nc(C(F)F)n2PI
• InChI: InChI=1S/C19H16ClF2IN7PS/c1-9-3-6-14(29-28-9)25-15-8-12(24-11-5-4-10(20)7-13(11)32-2)16-18(26-15)30(31-23)19(27-16)17(21)22/h3-8,17,31H,1-2H3,(H2,24,25,26,29)
• InChIKey: TTZHJLUSMXUFTC-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 142334417) is 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine is CSc1cc(Cl)ccc1Nc1cc(Nc2ccc(C)nn2)nc2c1nc(C(F)F)n2PI.

What is the InChIKey of 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is TTZHJLUSMXUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2IN7PS/c1-9-3-6-14(29-28-9)25-15-8-12(24-11-5-4-10(20)7-13(11)32-2)16-18(26-15)30(31-23)19(27-16)17(21)22/h3-8,17,31H,1-2H3,(H2,24,25,26,29).

What are the key properties of 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine?

7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 605.78 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(4-chloro-2-methylsulfanylphenyl)-2-(difluoromethyl)-3-iodophosphanyl-5-N-(6-methylpyridazin-3-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 142334417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).