N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane

C25H29F4IN5O2PS — CID 142334958

About N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane

N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane (PubChem CID 142334958) has the molecular formula C25H29F4IN5O2PS and a molecular weight of 697.48 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
• PubChem CID: 142334958
• Molecular Formula: C25H29F4IN5O2PS
• Molecular Weight: 697.48 g/mol
• Exact Mass: 697.08
• IUPAC Name: N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
• SMILES: CC.CSc1cc(C2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2PI
• InChI: InChI=1S/C23H23F4IN5O2PS.C2H6/c1-37-16-7-11(12-3-2-6-35-10-12)4-5-14(16)29-15-8-17(31-22(34)13-9-23(13,26)27)30-20-18(15)32-21(19(24)25)33(20)36-28;1-2/h4-5,7-8,12-13,19,36H,2-3,6,9-10H2,1H3,(H2,29,30,31,34);1-2H3
• InChIKey: UXZGQRGDIWUHKD-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.48
LogP ≤ 5	8.14
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-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?

The IUPAC name of N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane (CID 142334958) is N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane.

What is the SMILES notation for N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?

The canonical SMILES for N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane is CC.CSc1cc(C2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2PI.

What is the InChIKey of N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?

The InChIKey is UXZGQRGDIWUHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4IN5O2PS.C2H6/c1-37-16-7-11(12-3-2-6-35-10-12)4-5-14(16)29-15-8-17(31-22(34)13-9-23(13,26)27)30-20-18(15)32-21(19(24)25)33(20)36-28;1-2/h4-5,7-8,12-13,19,36H,2-3,6,9-10H2,1H3,(H2,29,30,31,34);1-2H3.

What are the key properties of N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?

N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane has a molecular weight of 697.48 g/mol, XLogP of 8.14, 8 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-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 142334958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).