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

C22H21ClF3N5O3 — CID 53326373

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

4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride (PubChem CID 53326373) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride
• PubChem CID: 53326373
• Molecular Formula: C22H21ClF3N5O3
• Molecular Weight: 495.89 g/mol
• Exact Mass: 495.13
• IUPAC Name: 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(C(=O)O)cc3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H20F3N5O3.ClH/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(31)29-5-6-30-19(11-29)21(27-28-30)12-1-3-13(4-2-12)22(32)33;/h1-4,8,10,15H,5-7,9,11,26H2,(H,32,33);1H/t15-;/m1./s1
• InChIKey: HBHFWRWIWXHCFO-XFULWGLBSA-N
• XLogP: 2.78
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.89
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride (CID 53326373) is 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride.

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

The canonical SMILES for 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(C(=O)O)cc3)c2C1)Cc1cc(F)c(F)cc1F.

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

The InChIKey is HBHFWRWIWXHCFO-XFULWGLBSA-N. The full InChI is InChI=1S/C22H20F3N5O3.ClH/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-20(31)29-5-6-30-19(11-29)21(27-28-30)12-1-3-13(4-2-12)22(32)33;/h1-4,8,10,15H,5-7,9,11,26H2,(H,32,33);1H/t15-;/m1./s1.

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

4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride has a molecular weight of 495.89 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-3-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 53326373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).