(8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C21H23F6N5O2 — CID 59548964

About (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

(8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 59548964) has the molecular formula C21H23F6N5O2 and a molecular weight of 491.44 g/mol. Its IUPAC name is (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

• Compound Name: (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• PubChem CID: 59548964
• Molecular Formula: C21H23F6N5O2
• Molecular Weight: 491.44 g/mol
• Exact Mass: 491.18
• IUPAC Name: (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• SMILES: CCNC(=O)c1nc(C(F)(F)F)n2c1[C@H](C)N(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2
• InChI: InChI=1S/C21H23F6N5O2/c1-3-29-19(34)17-18-10(2)31(4-5-32(18)20(30-17)21(25,26)27)16(33)8-12(28)6-11-7-14(23)15(24)9-13(11)22/h7,9-10,12H,3-6,8,28H2,1-2H3,(H,29,34)/t10-,12+/m0/s1
• InChIKey: DGBUWGAEMPSECX-CMPLNLGQSA-N
• XLogP: 2.93
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The IUPAC name of (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 59548964) is (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

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

The canonical SMILES for (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is CCNC(=O)c1nc(C(F)(F)F)n2c1[C@H](C)N(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.

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

The InChIKey is DGBUWGAEMPSECX-CMPLNLGQSA-N. The full InChI is InChI=1S/C21H23F6N5O2/c1-3-29-19(34)17-18-10(2)31(4-5-32(18)20(30-17)21(25,26)27)16(33)8-12(28)6-11-7-14(23)15(24)9-13(11)22/h7,9-10,12H,3-6,8,28H2,1-2H3,(H,29,34)/t10-,12+/m0/s1.

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

(8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 59548964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).