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

C22H22F6N4O3 — CID 162556915

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

propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 162556915) has the molecular formula C22H22F6N4O3 and a molecular weight of 504.43 g/mol. Its IUPAC name is propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• PubChem CID: 162556915
• Molecular Formula: C22H22F6N4O3
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.16
• IUPAC Name: propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• SMILES: C=N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OC(C)C)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H22F6N4O3/c1-11(2)35-20(34)19-17-10-31(4-5-32(17)21(30-19)22(26,27)28)18(33)8-13(29-3)6-12-7-15(24)16(25)9-14(12)23/h7,9,11,13H,3-6,8,10H2,1-2H3/t13-/m1/s1
• InChIKey: IPOVCSJPBQSSOV-CYBMUJFWSA-N
• XLogP: 3.93
• TPSA: 76.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The IUPAC name of propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 162556915) is propan-2-yl 7-[(3R)-3-(methylideneamino)-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 propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

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

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

The InChIKey is IPOVCSJPBQSSOV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22F6N4O3/c1-11(2)35-20(34)19-17-10-31(4-5-32(17)21(30-19)22(26,27)28)18(33)8-13(29-3)6-12-7-15(24)16(25)9-14(12)23/h7,9,11,13H,3-6,8,10H2,1-2H3/t13-/m1/s1.

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

propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 504.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 162556915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).