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

C21H23F3N5O5P — CID 53319823

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

(3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid (PubChem CID 53319823) has the molecular formula C21H23F3N5O5P and a molecular weight of 513.41 g/mol. Its IUPAC name is (3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid.

Molecular Properties

• Compound Name: (3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
• PubChem CID: 53319823
• Molecular Formula: C21H23F3N5O5P
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.14
• IUPAC Name: (3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
• SMILES: N[C@@H](CC(=O)N1CCn2nnc(-c3ccccc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
• InChI: InChI=1S/C21H20F3N5O.H3O4P/c22-16-11-18(24)17(23)9-14(16)8-15(25)10-20(30)28-6-7-29-19(12-28)21(26-27-29)13-4-2-1-3-5-13;1-5(2,3)4/h1-5,9,11,15H,6-8,10,12,25H2;(H3,1,2,3,4)/t15-;/m1./s1
• InChIKey: WWZZJTCGRVWGCZ-XFULWGLBSA-N
• XLogP: 1.74
• TPSA: 154.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid (CID 53319823) is (3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid.

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

The canonical SMILES for (3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid is N[C@@H](CC(=O)N1CCn2nnc(-c3ccccc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O.

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

The InChIKey is WWZZJTCGRVWGCZ-XFULWGLBSA-N. The full InChI is InChI=1S/C21H20F3N5O.H3O4P/c22-16-11-18(24)17(23)9-14(16)8-15(25)10-20(30)28-6-7-29-19(12-28)21(26-27-29)13-4-2-1-3-5-13;1-5(2,3)4/h1-5,9,11,15H,6-8,10,12,25H2;(H3,1,2,3,4)/t15-;/m1./s1.

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

(3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid has a molecular weight of 513.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-(3-phenyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid is sourced from PubChem (CID 53319823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).