methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate

C24H19F4N5O3 — CID 59846281

IUPACmethyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate
SMILESCOC(=O)c1c(CN2CCn3c(nnc3C(F)(F)F)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C24H19F4N5O3/c1-36-22(35)20-17(12-31-9-10-32-19(13-31)29-30-23(32)24(26,27)28)21(34)16-8-7-14(25)11-18(16)33(20)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyCWBKJGYMNQSZNC-UHFFFAOYSA-N
MW501.44 g/mol
LogP3.54
Rot. Bonds4

About methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate

methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate (PubChem CID 59846281) has the molecular formula C24H19F4N5O3 and a molecular weight of 501.44 g/mol. Its IUPAC name is methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate
PubChem CID59846281
Molecular FormulaC24H19F4N5O3
Molecular Weight501.44 g/mol
Exact Mass501.14
IUPAC Namemethyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate
SMILESCOC(=O)c1c(CN2CCn3c(nnc3C(F)(F)F)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C24H19F4N5O3/c1-36-22(35)20-17(12-31-9-10-32-19(13-31)29-30-23(32)24(26,27)28)21(34)16-8-7-14(25)11-18(16)33(20)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyCWBKJGYMNQSZNC-UHFFFAOYSA-N
XLogP3.54
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate?
The IUPAC name of methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate (CID 59846281) is methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate is COC(=O)c1c(CN2CCn3c(nnc3C(F)(F)F)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate?
The InChIKey is CWBKJGYMNQSZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3/c1-36-22(35)20-17(12-31-9-10-32-19(13-31)29-30-23(32)24(26,27)28)21(34)16-8-7-14(25)11-18(16)33(20)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate?
methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate has a molecular weight of 501.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-4-oxo-1-phenyl-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]quinoline-2-carboxylate is sourced from PubChem (CID 59846281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).