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

C23H26F6N4O5 — CID 46913544

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

7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid (PubChem CID 46913544) has the molecular formula C23H26F6N4O5 and a molecular weight of 552.47 g/mol. Its IUPAC name is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid.

Molecular Properties

• Compound Name: 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid
• PubChem CID: 46913544
• Molecular Formula: C23H26F6N4O5
• Molecular Weight: 552.47 g/mol
• Exact Mass: 552.18
• IUPAC Name: 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid
• SMILES: CCCCC(=O)O.N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)O)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C18H16F6N4O3.C5H10O2/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)31)26-17(28)18(22,23)24;1-2-3-4-5(6)7/h4,6,9H,1-3,5,7,25H2,(H,30,31);2-4H2,1H3,(H,6,7)/t9-;/m1./s1
• InChIKey: FWFJQJNOLGRQKZ-SBSPUUFOSA-N
• XLogP: 3.58
• TPSA: 138.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
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 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid?

The IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid (CID 46913544) is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid.

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

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

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

The InChIKey is FWFJQJNOLGRQKZ-SBSPUUFOSA-N. The full InChI is InChI=1S/C18H16F6N4O3.C5H10O2/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)31)26-17(28)18(22,23)24;1-2-3-4-5(6)7/h4,6,9H,1-3,5,7,25H2,(H,30,31);2-4H2,1H3,(H,6,7)/t9-;/m1./s1.

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

7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid has a molecular weight of 552.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid is sourced from PubChem (CID 46913544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).