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

C21H16F2IN6PS — CID 142334470

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

2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 142334470) has the molecular formula C21H16F2IN6PS and a molecular weight of 580.34 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 142334470
• Molecular Formula: C21H16F2IN6PS
• Molecular Weight: 580.34 g/mol
• Exact Mass: 579.99
• IUPAC Name: 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: C#Cc1cccc(Nc2cc(Nc3ccccc3SC)c3nc(C(F)F)n(PI)c3n2)n1
• InChI: InChI=1S/C21H16F2IN6PS/c1-3-12-7-6-10-16(25-12)27-17-11-14(26-13-8-4-5-9-15(13)32-2)18-20(28-17)30(31-24)21(29-18)19(22)23/h1,4-11,19,31H,2H3,(H2,25,26,27,28)
• InChIKey: OQOLVOOJCQBOPF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.34
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine (CID 142334470) is 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine.

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

The canonical SMILES for 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine is C#Cc1cccc(Nc2cc(Nc3ccccc3SC)c3nc(C(F)F)n(PI)c3n2)n1.

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

The InChIKey is OQOLVOOJCQBOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2IN6PS/c1-3-12-7-6-10-16(25-12)27-17-11-14(26-13-8-4-5-9-15(13)32-2)18-20(28-17)30(31-24)21(29-18)19(22)23/h1,4-11,19,31H,2H3,(H2,25,26,27,28).

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

2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 580.34 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-3-iodophosphanyl-7-N-(2-methylsulfanylphenyl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 142334470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).