4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide

C25H19F3N6O3 — CID 118171191

IUPAC4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide
SMILESCOc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c2c1
InChIInChI=1S/C25H19F3N6O3/c1-13-21(22(25(26,27)28)33-34(13)12-15-5-3-14(11-29)4-6-15)32-24(36)18-10-20(23(30)35)31-19-8-7-16(37-2)9-17(18)19/h3-10H,12H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeyQJMMARYXYAZEQD-UHFFFAOYSA-N
MW508.46 g/mol
LogP4.04
Rot. Bonds6

About 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide

4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide (PubChem CID 118171191) has the molecular formula C25H19F3N6O3 and a molecular weight of 508.46 g/mol. Its IUPAC name is 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide
PubChem CID118171191
Molecular FormulaC25H19F3N6O3
Molecular Weight508.46 g/mol
Exact Mass508.15
IUPAC Name4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide
SMILESCOc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c2c1
InChIInChI=1S/C25H19F3N6O3/c1-13-21(22(25(26,27)28)33-34(13)12-15-5-3-14(11-29)4-6-15)32-24(36)18-10-20(23(30)35)31-19-8-7-16(37-2)9-17(18)19/h3-10H,12H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeyQJMMARYXYAZEQD-UHFFFAOYSA-N
XLogP4.04
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide (CID 118171191) is 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide is COc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c2c1.
What is the InChIKey of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide?
The InChIKey is QJMMARYXYAZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3/c1-13-21(22(25(26,27)28)33-34(13)12-15-5-3-14(11-29)4-6-15)32-24(36)18-10-20(23(30)35)31-19-8-7-16(37-2)9-17(18)19/h3-10H,12H2,1-2H3,(H2,30,35)(H,32,36).
What are the key properties of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide?
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide has a molecular weight of 508.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methoxyquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).