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

C26H24F3N5O2 — CID 118172588

IUPAC3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C26H24F3N5O2/c1-13(2)16-10-8-15(9-11-16)12-34-14(3)19(23(33-34)26(27,28)29)21-20(24(30)35)17-6-4-5-7-18(17)32-22(21)25(31)36/h4-11,13H,12H2,1-3H3,(H2,30,35)(H2,31,36)
InChIKeySFVKKJKBMXFEJK-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.80
Rot. Bonds6

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

3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172588) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118172588
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C26H24F3N5O2/c1-13(2)16-10-8-15(9-11-16)12-34-14(3)19(23(33-34)26(27,28)29)21-20(24(30)35)17-6-4-5-7-18(17)32-22(21)25(31)36/h4-11,13H,12H2,1-3H3,(H2,30,35)(H2,31,36)
InChIKeySFVKKJKBMXFEJK-UHFFFAOYSA-N
XLogP4.80
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171668
3-[1-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171852
3-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171836
3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172654
3-[1-[(6-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171876
3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171270
3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide
CID 118171640
3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172265
3-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118172348
3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172256
3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172361
3-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118170957

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172588) is 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(-c2c(C(N)=O)nc3ccccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C(C)C)cc1.
What is the InChIKey of 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is SFVKKJKBMXFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-13(2)16-10-8-15(9-11-16)12-34-14(3)19(23(33-34)26(27,28)29)21-20(24(30)35)17-6-4-5-7-18(17)32-22(21)25(31)36/h4-11,13H,12H2,1-3H3,(H2,30,35)(H2,31,36).
What are the key properties of 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).