(3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid

C20H19F6N5O5 — CID 52918280

IUPAC(3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid
SMILESN[C@@H](CC(=O)N1CCn2nnc(C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H15F6N5O.C4H4O4/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)15(24-25-27)16(20,21)22;5-3(6)1-2-4(7)8/h4,6,9H,1-3,5,7,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-;/m1./s1
InChIKeyGRBSRABLMGZZIT-OIJPFUDISA-N
MW523.39 g/mol
LogP1.73
Rot. Bonds6

About (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid

(3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid (PubChem CID 52918280) has the molecular formula C20H19F6N5O5 and a molecular weight of 523.39 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid
PubChem CID52918280
Molecular FormulaC20H19F6N5O5
Molecular Weight523.39 g/mol
Exact Mass523.13
IUPAC Name(3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid
SMILESN[C@@H](CC(=O)N1CCn2nnc(C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H15F6N5O.C4H4O4/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)15(24-25-27)16(20,21)22;5-3(6)1-2-4(7)8/h4,6,9H,1-3,5,7,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-;/m1./s1
InChIKeyGRBSRABLMGZZIT-OIJPFUDISA-N
XLogP1.73
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid?
The IUPAC name of (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid (CID 52918280) is (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid.
What is the SMILES notation for (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid?
The canonical SMILES for (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid is N[C@@H](CC(=O)N1CCn2nnc(C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid?
The InChIKey is GRBSRABLMGZZIT-OIJPFUDISA-N. The full InChI is InChI=1S/C16H15F6N5O.C4H4O4/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)15(24-25-27)16(20,21)22;5-3(6)1-2-4(7)8/h4,6,9H,1-3,5,7,23H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid?
(3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid has a molecular weight of 523.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(trifluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 52918280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).