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

C21H22F4N5O5P — CID 53321112

About (3R)-3-amino-1-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid (PubChem CID 53321112) has the molecular formula C21H22F4N5O5P and a molecular weight of 531.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
• PubChem CID: 53321112
• Molecular Formula: C21H22F4N5O5P
• Molecular Weight: 531.40 g/mol
• Exact Mass: 531.13
• IUPAC Name: (3R)-3-amino-1-[3-(4-fluorophenyl)-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(-c3ccc(F)cc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
• InChI: InChI=1S/C21H19F4N5O.H3O4P/c22-14-3-1-12(2-4-14)21-19-11-29(5-6-30(19)28-27-21)20(31)9-15(26)7-13-8-17(24)18(25)10-16(13)23;1-5(2,3)4/h1-4,8,10,15H,5-7,9,11,26H2;(H3,1,2,3,4)/t15-;/m1./s1
• InChIKey: IYTGVTJEWWZYKR-XFULWGLBSA-N
• XLogP: 1.88
• TPSA: 154.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	1.88
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-(4-fluorophenyl)-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-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid (CID 53321112) is (3R)-3-amino-1-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c3ccc(F)cc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O.

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

The InChIKey is IYTGVTJEWWZYKR-XFULWGLBSA-N. The full InChI is InChI=1S/C21H19F4N5O.H3O4P/c22-14-3-1-12(2-4-14)21-19-11-29(5-6-30(19)28-27-21)20(31)9-15(26)7-13-8-17(24)18(25)10-16(13)23;1-5(2,3)4/h1-4,8,10,15H,5-7,9,11,26H2;(H3,1,2,3,4)/t15-;/m1./s1.

What are the key properties of (3R)-3-amino-1-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 531.40 g/mol, XLogP of 1.88, 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-(4-fluorophenyl)-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 53321112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).