N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

C23H22F4IN6OPS2 — CID 142334964

About N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 142334964) has the molecular formula C23H22F4IN6OPS2 and a molecular weight of 696.47 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 142334964
• Molecular Formula: C23H22F4IN6OPS2
• Molecular Weight: 696.47 g/mol
• Exact Mass: 696.00
• IUPAC Name: N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: CSc1cc(C2=NC(C)(C)CS2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2PI
• InChI: InChI=1S/C23H22F4IN6OPS2/c1-22(2)9-38-21(33-22)10-4-5-12(14(6-10)37-3)29-13-7-15(31-20(35)11-8-23(11,26)27)30-18-16(13)32-19(17(24)25)34(18)36-28/h4-7,11,17,36H,8-9H2,1-3H3,(H2,29,30,31,35)
• InChIKey: ZNBYSXMUAPZDSV-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.47
LogP ≤ 5	7.49
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 N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 142334964) is N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CSc1cc(C2=NC(C)(C)CS2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2PI.

What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is ZNBYSXMUAPZDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4IN6OPS2/c1-22(2)9-38-21(33-22)10-4-5-12(14(6-10)37-3)29-13-7-15(31-20(35)11-8-23(11,26)27)30-18-16(13)32-19(17(24)25)34(18)36-28/h4-7,11,17,36H,8-9H2,1-3H3,(H2,29,30,31,35).

What are the key properties of N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?

N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 696.47 g/mol, XLogP of 7.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 142334964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).