5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride

C18H22ClF3N6O2 — CID 53318493

IUPAC5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride
SMILESCN(C)C(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIInChI=1S/C18H21F3N6O2.ClH/c1-25(2)18(29)17-15-9-26(3-4-27(15)24-23-17)16(28)7-11(22)5-10-6-13(20)14(21)8-12(10)19;/h6,8,11H,3-5,7,9,22H2,1-2H3;1H/t11-;/m1./s1
InChIKeyWUPPVWPUQBGEFD-RFVHGSKJSA-N
MW446.86 g/mol
LogP1.12
Rot. Bonds5

About 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride

5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride (PubChem CID 53318493) has the molecular formula C18H22ClF3N6O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride
PubChem CID53318493
Molecular FormulaC18H22ClF3N6O2
Molecular Weight446.86 g/mol
Exact Mass446.14
IUPAC Name5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride
SMILESCN(C)C(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIInChI=1S/C18H21F3N6O2.ClH/c1-25(2)18(29)17-15-9-26(3-4-27(15)24-23-17)16(28)7-11(22)5-10-6-13(20)14(21)8-12(10)19;/h6,8,11H,3-5,7,9,22H2,1-2H3;1H/t11-;/m1./s1
InChIKeyWUPPVWPUQBGEFD-RFVHGSKJSA-N
XLogP1.12
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53318461
5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride
CID 53318491
4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzamide;hydrochloride
CID 53318497
(3R)-3-amino-1-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53322455
methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride
CID 53326343
(3R)-3-amino-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53326369
4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]-N,N-dimethylbenzamide;hydrochloride
CID 53326371
4-[[1-(1,5-dimethyltriazole-4-carbonyl)piperidin-4-yl]amino]-6-fluoro-1H-quinolin-2-one
CID 90682479
US9598423, Example 2
CID 118062369
US9598423, Example 5
CID 118069143
US9598423, Example 105
CID 118069207

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride?
The IUPAC name of 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride (CID 53318493) is 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride is CN(C)C(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl.
What is the InChIKey of 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride?
The InChIKey is WUPPVWPUQBGEFD-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H21F3N6O2.ClH/c1-25(2)18(29)17-15-9-26(3-4-27(15)24-23-17)16(28)7-11(22)5-10-6-13(20)14(21)8-12(10)19;/h6,8,11H,3-5,7,9,22H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride?
5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride has a molecular weight of 446.86 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxamide;hydrochloride is sourced from PubChem (CID 53318493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).