N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane

C23H29F2IN5O2PS — CID 142334860

About N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane

N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane (PubChem CID 142334860) has the molecular formula C23H29F2IN5O2PS and a molecular weight of 635.46 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
• PubChem CID: 142334860
• Molecular Formula: C23H29F2IN5O2PS
• Molecular Weight: 635.46 g/mol
• Exact Mass: 635.08
• IUPAC Name: N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
• SMILES: CC.COC(C)c1ccc(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3PI)c(SC)c1
• InChI: InChI=1S/C21H23F2IN5O2PS.C2H6/c1-10(31-2)12-6-7-13(15(8-12)33-3)25-14-9-16(27-21(30)11-4-5-11)26-19-17(14)28-20(18(22)23)29(19)32-24;1-2/h6-11,18,32H,4-5H2,1-3H3,(H2,25,26,27,30);1-2H3
• InChIKey: GFBQERYWTJPJOV-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.46
LogP ≤ 5	7.71
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

The IUPAC name of N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane (CID 142334860) is N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane.

What is the SMILES notation for N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

The canonical SMILES for N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane is CC.COC(C)c1ccc(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3PI)c(SC)c1.

What is the InChIKey of N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

The InChIKey is GFBQERYWTJPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2IN5O2PS.C2H6/c1-10(31-2)12-6-7-13(15(8-12)33-3)25-14-9-16(27-21(30)11-4-5-11)26-19-17(14)28-20(18(22)23)29(19)32-24;1-2/h6-11,18,32H,4-5H2,1-3H3,(H2,25,26,27,30);1-2H3.

What are the key properties of N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane has a molecular weight of 635.46 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane is sourced from PubChem (CID 142334860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).