5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine

C19H18ClF2IN5OPS — CID 142334567

About 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine (PubChem CID 142334567) has the molecular formula C19H18ClF2IN5OPS and a molecular weight of 595.78 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine
• PubChem CID: 142334567
• Molecular Formula: C19H18ClF2IN5OPS
• Molecular Weight: 595.78 g/mol
• Exact Mass: 594.97
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine
• SMILES: CSc1cc(C2=NCC(C)(C)O2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
• InChI: InChI=1S/C19H18ClF2IN5OPS/c1-19(2)8-24-18(29-19)9-4-5-10(12(6-9)31-3)25-11-7-13(20)26-16-14(11)27-17(15(21)22)28(16)30-23/h4-7,15,30H,8H2,1-3H3,(H,25,26)
• InChIKey: CNXFYFLIQCCBOH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine (CID 142334567) is 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine is CSc1cc(C2=NCC(C)(C)O2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2PI.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?

The InChIKey is CNXFYFLIQCCBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2IN5OPS/c1-19(2)8-24-18(29-19)9-4-5-10(12(6-9)31-3)25-11-7-13(20)26-16-14(11)27-17(15(21)22)28(16)30-23/h4-7,15,30H,8H2,1-3H3,(H,25,26).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine?

5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine has a molecular weight of 595.78 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanylimidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 142334567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).