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

C21H18F3N7O3 — CID 126561241

IUPAC4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCc1nc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)no1
InChIInChI=1S/C21H18F3N7O3/c1-3-16-27-15(30-34-16)9-31-10(2)17(18(29-31)21(22,23)24)28-20(33)12-8-14(19(25)32)26-13-7-5-4-6-11(12)13/h4-8H,3,9H2,1-2H3,(H2,25,32)(H,28,33)
InChIKeyFOUANBBSIMYHPG-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.10
Rot. Bonds6

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

4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 126561241) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID126561241
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCCc1nc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)no1
InChIInChI=1S/C21H18F3N7O3/c1-3-16-27-15(30-34-16)9-31-10(2)17(18(29-31)21(22,23)24)28-20(33)12-8-14(19(25)32)26-13-7-5-4-6-11(12)13/h4-8H,3,9H2,1-2H3,(H2,25,32)(H,28,33)
InChIKeyFOUANBBSIMYHPG-UHFFFAOYSA-N
XLogP3.10
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 126561241) is 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is CCc1nc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4ccccc34)c2C)no1.
What is the InChIKey of 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is FOUANBBSIMYHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-3-16-27-15(30-34-16)9-31-10(2)17(18(29-31)21(22,23)24)28-20(33)12-8-14(19(25)32)26-13-7-5-4-6-11(12)13/h4-8H,3,9H2,1-2H3,(H2,25,32)(H,28,33).
What are the key properties of 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 473.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 126561241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).