(Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

C16H15F4N5O — CID 70956332

IUPAC(Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)N1CCn2c(CF)nnc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H15F4N5O/c17-7-14-22-23-15-8-24(1-2-25(14)15)16(26)5-10(21)3-9-4-12(19)13(20)6-11(9)18/h4-6H,1-3,7-8,21H2/b10-5-
InChIKeyLYIKMRKKTSSEJM-YHYXMXQVSA-N
MW369.32 g/mol
LogP1.59
Rot. Bonds4

About (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

(Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one (PubChem CID 70956332) has the molecular formula C16H15F4N5O and a molecular weight of 369.32 g/mol. Its IUPAC name is (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
PubChem CID70956332
Molecular FormulaC16H15F4N5O
Molecular Weight369.32 g/mol
Exact Mass369.12
IUPAC Name(Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)N1CCn2c(CF)nnc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H15F4N5O/c17-7-14-22-23-15-8-24(1-2-25(14)15)16(26)5-10(21)3-9-4-12(19)13(20)6-11(9)18/h4-6H,1-3,7-8,21H2/b10-5-
InChIKeyLYIKMRKKTSSEJM-YHYXMXQVSA-N
XLogP1.59
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one (CID 70956332) is (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one is N/C(=C\C(=O)N1CCn2c(CF)nnc2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
The InChIKey is LYIKMRKKTSSEJM-YHYXMXQVSA-N. The full InChI is InChI=1S/C16H15F4N5O/c17-7-14-22-23-15-8-24(1-2-25(14)15)16(26)5-10(21)3-9-4-12(19)13(20)6-11(9)18/h4-6H,1-3,7-8,21H2/b10-5-.
What are the key properties of (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one?
(Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one has a molecular weight of 369.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[3-(fluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one is sourced from PubChem (CID 70956332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).