phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C18H17F6N4O6P — CID 140615318

About phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 140615318) has the molecular formula C18H17F6N4O6P and a molecular weight of 530.32 g/mol. Its IUPAC name is phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• PubChem CID: 140615318
• Molecular Formula: C18H17F6N4O6P
• Molecular Weight: 530.32 g/mol
• Exact Mass: 530.08
• IUPAC Name: phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• SMILES: N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OP(=O)(O)O)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C18H17F6N4O6P/c19-10-6-12(21)11(20)4-8(10)3-9(25)5-14(29)27-1-2-28-13(7-27)15(16(30)34-35(31,32)33)26-17(28)18(22,23)24/h4,6,9H,1-3,5,7,25H2,(H2,31,32,33)/t9-/m1/s1
• InChIKey: DIDWVIAFVGWGBG-SECBINFHSA-N
• XLogP: 1.87
• TPSA: 147.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.32
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The IUPAC name of phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 140615318) is phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

What is the SMILES notation for phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The canonical SMILES for phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OP(=O)(O)O)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The InChIKey is DIDWVIAFVGWGBG-SECBINFHSA-N. The full InChI is InChI=1S/C18H17F6N4O6P/c19-10-6-12(21)11(20)4-8(10)3-9(25)5-14(29)27-1-2-28-13(7-27)15(16(30)34-35(31,32)33)26-17(28)18(22,23)24/h4,6,9H,1-3,5,7,25H2,(H2,31,32,33)/t9-/m1/s1.

What are the key properties of phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 530.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 140615318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).