ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide

C27H31F3N6O4 — CID 144865307

About ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide

ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide (PubChem CID 144865307) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide
• PubChem CID: 144865307
• Molecular Formula: C27H31F3N6O4
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.24
• IUPAC Name: ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide
• SMILES: CC.Cc1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3nc(C(=O)C(C)C)co3)c2C)c2ccccc2n1.NC=O
• InChI: InChI=1S/C24H22F3N5O3.C2H6.CH3NO/c1-12(2)21(33)18-11-35-19(29-18)10-32-14(4)20(22(31-32)24(25,26)27)30-23(34)16-9-13(3)28-17-8-6-5-7-15(16)17;1-2;2-1-3/h5-9,11-12H,10H2,1-4H3,(H,30,34);1-2H3;1H,(H2,2,3)
• InChIKey: ZYFXTLQOYMFGNP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 146.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide?

The IUPAC name of ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide (CID 144865307) is ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide.

What is the SMILES notation for ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide?

The canonical SMILES for ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide is CC.Cc1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3nc(C(=O)C(C)C)co3)c2C)c2ccccc2n1.NC=O.

What is the InChIKey of ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide?

The InChIKey is ZYFXTLQOYMFGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3.C2H6.CH3NO/c1-12(2)21(33)18-11-35-19(29-18)10-32-14(4)20(22(31-32)24(25,26)27)30-23(34)16-9-13(3)28-17-8-6-5-7-15(16)17;1-2;2-1-3/h5-9,11-12H,10H2,1-4H3,(H,30,34);1-2H3;1H,(H2,2,3).

What are the key properties of ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide?

ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;formamide;2-methyl-N-[5-methyl-1-[[4-(2-methylpropanoyl)-1,3-oxazol-2-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 144865307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).