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

C16H21F5N6O3 — CID 11953204

IUPAC(6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one
SMILESC[C@H]1CN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)C(F)(F)F)C2)C(=O)CO1
InChIInChI=1S/C16H21F5N6O3/c1-9-5-26(13(29)8-30-9)6-10(22)4-12(28)25-2-3-27-11(7-25)23-24-14(27)15(17,18)16(19,20)21/h9-10H,2-8,22H2,1H3/t9-,10-/m0/s1
InChIKeyXMDWVNBJYMPVPT-UWVGGRQHSA-N
MW440.37 g/mol
LogP0.24
Rot. Bonds5

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

(6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one (PubChem CID 11953204) has the molecular formula C16H21F5N6O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name(6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one
PubChem CID11953204
Molecular FormulaC16H21F5N6O3
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Name(6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one
SMILESC[C@H]1CN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)C(F)(F)F)C2)C(=O)CO1
InChIInChI=1S/C16H21F5N6O3/c1-9-5-26(13(29)8-30-9)6-10(22)4-12(28)25-2-3-27-11(7-25)23-24-14(27)15(17,18)16(19,20)21/h9-10H,2-8,22H2,1H3/t9-,10-/m0/s1
InChIKeyXMDWVNBJYMPVPT-UWVGGRQHSA-N
XLogP0.24
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one?
The IUPAC name of (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one (CID 11953204) is (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one.
What is the SMILES notation for (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one?
The canonical SMILES for (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one is C[C@H]1CN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)C(F)(F)F)C2)C(=O)CO1.
What is the InChIKey of (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one?
The InChIKey is XMDWVNBJYMPVPT-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H21F5N6O3/c1-9-5-26(13(29)8-30-9)6-10(22)4-12(28)25-2-3-27-11(7-25)23-24-14(27)15(17,18)16(19,20)21/h9-10H,2-8,22H2,1H3/t9-,10-/m0/s1.
What are the key properties of (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one?
(6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one has a molecular weight of 440.37 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S)-2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-6-methylmorpholin-3-one is sourced from PubChem (CID 11953204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).