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

C25H19F6N5O3 — CID 126562297

IUPAC5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(OC(F)(F)F)cc4)c3C)c12
InChIInChI=1S/C25H19F6N5O3/c1-12-4-3-5-17-19(12)16(10-18(33-17)22(32)37)23(38)34-20-13(2)36(35-21(20)24(26,27)28)11-14-6-8-15(9-7-14)39-25(29,30)31/h3-10H,11H2,1-2H3,(H2,32,37)(H,34,38)
InChIKeyJJDANJCJVAXPQV-UHFFFAOYSA-N
MW551.45 g/mol
LogP5.37
Rot. Bonds6

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

5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 126562297) has the molecular formula C25H19F6N5O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID126562297
Molecular FormulaC25H19F6N5O3
Molecular Weight551.45 g/mol
Exact Mass551.14
IUPAC Name5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(OC(F)(F)F)cc4)c3C)c12
InChIInChI=1S/C25H19F6N5O3/c1-12-4-3-5-17-19(12)16(10-18(33-17)22(32)37)23(38)34-20-13(2)36(35-21(20)24(26,27)28)11-14-6-8-15(9-7-14)39-25(29,30)31/h3-10H,11H2,1-2H3,(H2,32,37)(H,34,38)
InChIKeyJJDANJCJVAXPQV-UHFFFAOYSA-N
XLogP5.37
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 140770534
4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 140770548
6,7-difluoro-4-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172340
5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172118
6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171983
7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493
4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 140770524
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118191156
4-N-[5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770586
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171356
N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
CID 118171295

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 126562297) is 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(OC(F)(F)F)cc4)c3C)c12.
What is the InChIKey of 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is JJDANJCJVAXPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O3/c1-12-4-3-5-17-19(12)16(10-18(33-17)22(32)37)23(38)34-20-13(2)36(35-21(20)24(26,27)28)11-14-6-8-15(9-7-14)39-25(29,30)31/h3-10H,11H2,1-2H3,(H2,32,37)(H,34,38).
What are the key properties of 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 551.45 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 126562297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).