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

C17H19ClF3N5O3 — CID 53326343

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

methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride (PubChem CID 53326343) has the molecular formula C17H19ClF3N5O3 and a molecular weight of 433.82 g/mol. Its IUPAC name is methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride
• PubChem CID: 53326343
• Molecular Formula: C17H19ClF3N5O3
• Molecular Weight: 433.82 g/mol
• Exact Mass: 433.11
• IUPAC Name: methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl
• InChI: InChI=1S/C17H18F3N5O3.ClH/c1-28-17(27)16-14-8-24(2-3-25(14)23-22-16)15(26)6-10(21)4-9-5-12(19)13(20)7-11(9)18;/h5,7,10H,2-4,6,8,21H2,1H3;1H/t10-;/m1./s1
• InChIKey: YBYWUFPPXQEXCQ-HNCPQSOCSA-N
• XLogP: 1.21
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.82
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride?

The IUPAC name of 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) is methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride.

What is the SMILES notation for methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride?

The canonical SMILES for methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride is COC(=O)c1nnn2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cl.

What is the InChIKey of methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride?

The InChIKey is YBYWUFPPXQEXCQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H18F3N5O3.ClH/c1-28-17(27)16-14-8-24(2-3-25(14)23-22-16)15(26)6-10(21)4-9-5-12(19)13(20)7-11(9)18;/h5,7,10H,2-4,6,8,21H2,1H3;1H/t10-;/m1./s1.

What are the key properties of methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride?

methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride has a molecular weight of 433.82 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3-carboxylate;hydrochloride is sourced from PubChem (CID 53326343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).