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

C15H18F6N6O2 — CID 11952630

IUPAC1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-(trifluoromethyl)pyrrolidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(C(F)(F)F)CC1=O
InChIInChI=1S/C15H18F6N6O2/c16-14(17,18)8-3-11(28)26(5-8)6-9(22)4-12(29)25-1-2-27-10(7-25)23-24-13(27)15(19,20)21/h8-9H,1-7,22H2/t8?,9-/m0/s1
InChIKeyLNIKBKHODKRYRV-GKAPJAKFSA-N
MW428.34 g/mol
LogP0.77
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]-4-(trifluoromethyl)pyrrolidin-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]-4-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 11952630) has the molecular formula C15H18F6N6O2 and a molecular weight of 428.34 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]-4-(trifluoromethyl)pyrrolidin-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]-4-(trifluoromethyl)pyrrolidin-2-one
PubChem CID11952630
Molecular FormulaC15H18F6N6O2
Molecular Weight428.34 g/mol
Exact Mass428.14
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]-4-(trifluoromethyl)pyrrolidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(C(F)(F)F)CC1=O
InChIInChI=1S/C15H18F6N6O2/c16-14(17,18)8-3-11(28)26(5-8)6-9(22)4-12(29)25-1-2-27-10(7-25)23-24-13(27)15(19,20)21/h8-9H,1-7,22H2/t8?,9-/m0/s1
InChIKeyLNIKBKHODKRYRV-GKAPJAKFSA-N
XLogP0.77
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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]-4-(trifluoromethyl)pyrrolidin-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]-4-(trifluoromethyl)pyrrolidin-2-one (CID 11952630) 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]-4-(trifluoromethyl)pyrrolidin-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]-4-(trifluoromethyl)pyrrolidin-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]-4-(trifluoromethyl)pyrrolidin-2-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(C(F)(F)F)CC1=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]-4-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is LNIKBKHODKRYRV-GKAPJAKFSA-N. The full InChI is InChI=1S/C15H18F6N6O2/c16-14(17,18)8-3-11(28)26(5-8)6-9(22)4-12(29)25-1-2-27-10(7-25)23-24-13(27)15(19,20)21/h8-9H,1-7,22H2/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]-4-(trifluoromethyl)pyrrolidin-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]-4-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 428.34 g/mol, XLogP of 0.77, 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]-4-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 11952630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).