4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

C24H15F5N6O2 — CID 140770524

About 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 140770524) has the molecular formula C24H15F5N6O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
• PubChem CID: 140770524
• Molecular Formula: C24H15F5N6O2
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.12
• IUPAC Name: 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
• SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1cc(F)ccc1C#N
• InChI: InChI=1S/C24H15F5N6O2/c1-11-20(21(24(27,28)29)34-35(11)10-13-7-14(25)6-5-12(13)9-30)33-23(37)15-8-18(22(31)36)32-17-4-2-3-16(26)19(15)17/h2-8H,10H2,1H3,(H2,31,36)(H,33,37)
• InChIKey: RCFPBQBRQOCJAU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?

The IUPAC name of 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 140770524) is 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

What is the SMILES notation for 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?

The canonical SMILES for 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1cc(F)ccc1C#N.

What is the InChIKey of 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?

The InChIKey is RCFPBQBRQOCJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N6O2/c1-11-20(21(24(27,28)29)34-35(11)10-13-7-14(25)6-5-12(13)9-30)33-23(37)15-8-18(22(31)36)32-17-4-2-3-16(26)19(15)17/h2-8H,10H2,1H3,(H2,31,36)(H,33,37).

What are the key properties of 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?

4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 514.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 140770524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).