3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one

C15H19F3N6O2 — CID 66969858

IUPAC3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC2CC2C1=O
InChIInChI=1S/C15H19F3N6O2/c16-15(17,18)14-21-20-11-7-22(1-2-24(11)14)12(25)4-9(19)6-23-5-8-3-10(8)13(23)26/h8-10H,1-7,19H2/t8?,9-,10?/m0/s1
InChIKeyRBCLAHJGJRWGMH-KYHHOPLUSA-N
MW372.35 g/mol
LogP-0.17
Rot. Bonds4

About 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one

3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 66969858) has the molecular formula C15H19F3N6O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID66969858
Molecular FormulaC15H19F3N6O2
Molecular Weight372.35 g/mol
Exact Mass372.15
IUPAC Name3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC2CC2C1=O
InChIInChI=1S/C15H19F3N6O2/c16-15(17,18)14-21-20-11-7-22(1-2-24(11)14)12(25)4-9(19)6-23-5-8-3-10(8)13(23)26/h8-10H,1-7,19H2/t8?,9-,10?/m0/s1
InChIKeyRBCLAHJGJRWGMH-KYHHOPLUSA-N
XLogP-0.17
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 66969858) is 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC2CC2C1=O.
What is the InChIKey of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is RBCLAHJGJRWGMH-KYHHOPLUSA-N. The full InChI is InChI=1S/C15H19F3N6O2/c16-15(17,18)14-21-20-11-7-22(1-2-24(11)14)12(25)4-9(19)6-23-5-8-3-10(8)13(23)26/h8-10H,1-7,19H2/t8?,9-,10?/m0/s1.
What are the key properties of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one?
3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 372.35 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 66969858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).