5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C18H18F5N5O2 — CID 142587520

IUPAC5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(C1CNCc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n21)N1CC[C@H](F)C1
InChIInChI=1S/C18H18F5N5O2/c19-11-3-4-26(9-11)16(29)14-6-24-7-15-25-27(17(30)28(14)15)8-10-1-2-13(20)12(5-10)18(21,22)23/h1-2,5,11,14,24H,3-4,6-9H2/t11-,14?/m0/s1
InChIKeyKYIDFTSUBXTMPA-ZSOXZCCMSA-N
MW431.37 g/mol
LogP1.47
Rot. Bonds3

About 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587520) has the molecular formula C18H18F5N5O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID142587520
Molecular FormulaC18H18F5N5O2
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(C1CNCc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n21)N1CC[C@H](F)C1
InChIInChI=1S/C18H18F5N5O2/c19-11-3-4-26(9-11)16(29)14-6-24-7-15-25-27(17(30)28(14)15)8-10-1-2-13(20)12(5-10)18(21,22)23/h1-2,5,11,14,24H,3-4,6-9H2/t11-,14?/m0/s1
InChIKeyKYIDFTSUBXTMPA-ZSOXZCCMSA-N
XLogP1.47
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
CID 138629658
tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 142587514
(5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 138629715
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046641
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705
methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 138664333
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 131942096
5-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 166229602
6-cyclopropyl-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 71890692
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660150

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587520) is 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C(C1CNCc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n21)N1CC[C@H](F)C1.
What is the InChIKey of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is KYIDFTSUBXTMPA-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H18F5N5O2/c19-11-3-4-26(9-11)16(29)14-6-24-7-15-25-27(17(30)28(14)15)8-10-1-2-13(20)12(5-10)18(21,22)23/h1-2,5,11,14,24H,3-4,6-9H2/t11-,14?/m0/s1.
What are the key properties of 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 431.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).