4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C24H27F3N6O3S — CID 144865427

IUPAC4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCS(=O)N1CCC(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)CC1
InChIInChI=1S/C24H27F3N6O3S/c1-3-37(36)32-10-8-15(9-11-32)13-33-14(2)20(21(31-33)24(25,26)27)30-23(35)17-12-19(22(28)34)29-18-7-5-4-6-16(17)18/h4-7,12,15H,3,8-11,13H2,1-2H3,(H2,28,34)(H,30,35)
InChIKeyLAVXLHYCPCEPAK-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.51
Rot. Bonds7

About 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 144865427) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID144865427
Molecular FormulaC24H27F3N6O3S
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Name4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCS(=O)N1CCC(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)CC1
InChIInChI=1S/C24H27F3N6O3S/c1-3-37(36)32-10-8-15(9-11-32)13-33-14(2)20(21(31-33)24(25,26)27)30-23(35)17-12-19(22(28)34)29-18-7-5-4-6-16(17)18/h4-7,12,15H,3,8-11,13H2,1-2H3,(H2,28,34)(H,30,35)
InChIKeyLAVXLHYCPCEPAK-UHFFFAOYSA-N
XLogP3.51
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-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-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 144865427) is 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is CCS(=O)N1CCC(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)CC1.
What is the InChIKey of 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is LAVXLHYCPCEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-3-37(36)32-10-8-15(9-11-32)13-33-14(2)20(21(31-33)24(25,26)27)30-23(35)17-12-19(22(28)34)29-18-7-5-4-6-16(17)18/h4-7,12,15H,3,8-11,13H2,1-2H3,(H2,28,34)(H,30,35).
What are the key properties of 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 536.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 144865427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).