1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine

C15H14ClF2IN5PS — CID 142334043

About 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine

1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine (PubChem CID 142334043) has the molecular formula C15H14ClF2IN5PS and a molecular weight of 527.71 g/mol. Its IUPAC name is 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine
• PubChem CID: 142334043
• Molecular Formula: C15H14ClF2IN5PS
• Molecular Weight: 527.71 g/mol
• Exact Mass: 526.94
• IUPAC Name: 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine
• SMILES: CSN(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
• InChI: InChI=1S/C15H14ClF2IN5PS/c1-23(26-2)10-6-4-3-5-8(10)20-9-7-11(16)21-14-12(9)22-15(13(17)18)24(14)25-19/h3-7,13,25H,1-2H3,(H,20,21)
• InChIKey: JTPAXEQWZSJNSC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

The IUPAC name of 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine (CID 142334043) is 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine.

What is the SMILES notation for 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

The canonical SMILES for 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine is CSN(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI.

What is the InChIKey of 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

The InChIKey is JTPAXEQWZSJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2IN5PS/c1-23(26-2)10-6-4-3-5-8(10)20-9-7-11(16)21-14-12(9)22-15(13(17)18)24(14)25-19/h3-7,13,25H,1-2H3,(H,20,21).

What are the key properties of 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine has a molecular weight of 527.71 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-chloro-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 142334043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).