N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane

C26H32F2N8OS — CID 142335087

About N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane

N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane (PubChem CID 142335087) has the molecular formula C26H32F2N8OS and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
• PubChem CID: 142335087
• Molecular Formula: C26H32F2N8OS
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
• SMILES: CC.CSN(C)c1cc(-c2cnn(C)c2C)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
• InChI: InChI=1S/C24H26F2N8OS.C2H6/c1-12-15(11-27-33(12)2)14-7-8-16(18(9-14)34(3)36-4)28-17-10-19(30-24(35)13-5-6-13)29-22-20(17)31-23(32-22)21(25)26;1-2/h7-11,13,21H,5-6H2,1-4H3,(H3,28,29,30,31,32,35);1-2H3
• InChIKey: CRAKTCSXMMTJJF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

The IUPAC name of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane (CID 142335087) is N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane.

What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane is CC.CSN(C)c1cc(-c2cnn(C)c2C)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12.

What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

The InChIKey is CRAKTCSXMMTJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8OS.C2H6/c1-12-15(11-27-33(12)2)14-7-8-16(18(9-14)34(3)36-4)28-17-10-19(30-24(35)13-5-6-13)29-22-20(17)31-23(32-22)21(25)26;1-2/h7-11,13,21H,5-6H2,1-4H3,(H3,28,29,30,31,32,35);1-2H3.

What are the key properties of N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane?

N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane has a molecular weight of 542.66 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-4-yl)-2-[methyl(methylsulfanyl)amino]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane is sourced from PubChem (CID 142335087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).