N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide

C21H20F6N4O — CID 24946763

About N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide

N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide (PubChem CID 24946763) has the molecular formula C21H20F6N4O and a molecular weight of 458.41 g/mol. Its IUPAC name is N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
• PubChem CID: 24946763
• Molecular Formula: C21H20F6N4O
• Molecular Weight: 458.41 g/mol
• Exact Mass: 458.15
• IUPAC Name: N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
• SMILES: CC(NC(=O)c1ccc2nc(C(C)(C)C(F)(F)F)ccc2c1)c1cnn(C)c1C(F)(F)F
• InChI: InChI=1S/C21H20F6N4O/c1-11(14-10-28-31(4)17(14)20(22,23)24)29-18(32)13-5-7-15-12(9-13)6-8-16(30-15)19(2,3)21(25,26)27/h5-11H,1-4H3,(H,29,32)
• InChIKey: COWKKQPQIREKLI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?

The IUPAC name of N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide (CID 24946763) is N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide.

What is the SMILES notation for N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?

The canonical SMILES for N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide is CC(NC(=O)c1ccc2nc(C(C)(C)C(F)(F)F)ccc2c1)c1cnn(C)c1C(F)(F)F.

What is the InChIKey of N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?

The InChIKey is COWKKQPQIREKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O/c1-11(14-10-28-31(4)17(14)20(22,23)24)29-18(32)13-5-7-15-12(9-13)6-8-16(30-15)19(2,3)21(25,26)27/h5-11H,1-4H3,(H,29,32).

What are the key properties of N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?

N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide has a molecular weight of 458.41 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide is sourced from PubChem (CID 24946763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).