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

C23H23ClF3N5O3 — CID 53321114

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

methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride (PubChem CID 53321114) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride
• PubChem CID: 53321114
• Molecular Formula: C23H23ClF3N5O3
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.14
• IUPAC Name: methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride
• SMILES: COC(=O)c1cccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)c1.Cl
• InChI: InChI=1S/C23H22F3N5O3.ClH/c1-34-23(33)14-4-2-3-13(7-14)22-20-12-30(5-6-31(20)29-28-22)21(32)10-16(27)8-15-9-18(25)19(26)11-17(15)24;/h2-4,7,9,11,16H,5-6,8,10,12,27H2,1H3;1H/t16-;/m1./s1
• InChIKey: WATIEPKOASKKGK-PKLMIRHRSA-N
• XLogP: 2.87
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	2.87
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 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride?

The IUPAC name of methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride (CID 53321114) is methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride.

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

The canonical SMILES for methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride is COC(=O)c1cccc(-c2nnn3c2CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC3)c1.Cl.

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

The InChIKey is WATIEPKOASKKGK-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H22F3N5O3.ClH/c1-34-23(33)14-4-2-3-13(7-14)22-20-12-30(5-6-31(20)29-28-22)21(32)10-16(27)8-15-9-18(25)19(26)11-17(15)24;/h2-4,7,9,11,16H,5-6,8,10,12,27H2,1H3;1H/t16-;/m1./s1.

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

methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride has a molecular weight of 509.92 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoate;hydrochloride is sourced from PubChem (CID 53321114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).