1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one

C14H18F4N6O2 — CID 11952576

IUPAC1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCC(F)C1=O
InChIInChI=1S/C14H18F4N6O2/c15-9-1-2-23(12(9)26)6-8(19)5-11(25)22-3-4-24-10(7-22)20-21-13(24)14(16,17)18/h8-9H,1-7,19H2/t8-,9?/m0/s1
InChIKeyWZCVWXYPORKTBF-IENPIDJESA-N
MW378.33 g/mol
LogP-0.07
Rot. Bonds4

About 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one

1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one (PubChem CID 11952576) has the molecular formula C14H18F4N6O2 and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one
PubChem CID11952576
Molecular FormulaC14H18F4N6O2
Molecular Weight378.33 g/mol
Exact Mass378.14
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCC(F)C1=O
InChIInChI=1S/C14H18F4N6O2/c15-9-1-2-23(12(9)26)6-8(19)5-11(25)22-3-4-24-10(7-22)20-21-13(24)14(16,17)18/h8-9H,1-7,19H2/t8-,9?/m0/s1
InChIKeyWZCVWXYPORKTBF-IENPIDJESA-N
XLogP-0.07
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one (CID 11952576) is 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCC(F)C1=O.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one?
The InChIKey is WZCVWXYPORKTBF-IENPIDJESA-N. The full InChI is InChI=1S/C14H18F4N6O2/c15-9-1-2-23(12(9)26)6-8(19)5-11(25)22-3-4-24-10(7-22)20-21-13(24)14(16,17)18/h8-9H,1-7,19H2/t8-,9?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one?
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one has a molecular weight of 378.33 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 11952576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).