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

C27H23F3N6O2 — CID 118171668

IUPAC3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-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)C#N)cc1
InChIInChI=1S/C27H23F3N6O2/c1-14-19(21-20(24(32)37)17-6-4-5-7-18(17)34-22(21)25(33)38)23(27(28,29)30)35-36(14)12-15-8-10-16(11-9-15)26(2,3)13-31/h4-11H,12H2,1-3H3,(H2,32,37)(H2,33,38)
InChIKeyLRTDMMSDVHZFPQ-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.47
Rot. Bonds6

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

3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171668) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171668
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-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)C#N)cc1
InChIInChI=1S/C27H23F3N6O2/c1-14-19(21-20(24(32)37)17-6-4-5-7-18(17)34-22(21)25(33)38)23(27(28,29)30)35-36(14)12-15-8-10-16(11-9-15)26(2,3)13-31/h4-11H,12H2,1-3H3,(H2,32,37)(H2,33,38)
InChIKeyLRTDMMSDVHZFPQ-UHFFFAOYSA-N
XLogP4.47
TPSA140.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171668) is 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-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)C#N)cc1.
What is the InChIKey of 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is LRTDMMSDVHZFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-14-19(21-20(24(32)37)17-6-4-5-7-18(17)34-22(21)25(33)38)23(27(28,29)30)35-36(14)12-15-8-10-16(11-9-15)26(2,3)13-31/h4-11H,12H2,1-3H3,(H2,32,37)(H2,33,38).
What are the key properties of 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 520.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).