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

C21H17F3N6O3 — CID 118171674

IUPAC2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)c4ccccc4n3)c2C)no1
InChIInChI=1S/C21H17F3N6O3/c1-10-7-12(29-33-10)9-30-11(2)17(18(28-30)21(22,23)24)27-20(32)16-8-14(19(25)31)13-5-3-4-6-15(13)26-16/h3-8H,9H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyZNHAMHZZVHYAEB-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.45
Rot. Bonds5

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

2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171674) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118171674
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)c4ccccc4n3)c2C)no1
InChIInChI=1S/C21H17F3N6O3/c1-10-7-12(29-33-10)9-30-11(2)17(18(28-30)21(22,23)24)27-20(32)16-8-14(19(25)31)13-5-3-4-6-15(13)26-16/h3-8H,9H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyZNHAMHZZVHYAEB-UHFFFAOYSA-N
XLogP3.45
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171674) is 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1cc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)c4ccccc4n3)c2C)no1.
What is the InChIKey of 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is ZNHAMHZZVHYAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-10-7-12(29-33-10)9-30-11(2)17(18(28-30)21(22,23)24)27-20(32)16-8-14(19(25)31)13-5-3-4-6-15(13)26-16/h3-8H,9H2,1-2H3,(H2,25,31)(H,27,32).
What are the key properties of 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 458.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).