tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C26H28F6N4O4 — CID 89028191

About tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 89028191) has the molecular formula C26H28F6N4O4 and a molecular weight of 574.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• PubChem CID: 89028191
• Molecular Formula: C26H28F6N4O4
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.20
• IUPAC Name: tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(O)=C3CC3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H28F6N4O4/c1-25(2,3)40-24(39)33-15(8-14-9-17(28)18(29)11-16(14)27)10-20(37)35-6-7-36-19(12-35)21(22(38)13-4-5-13)34-23(36)26(30,31)32/h9,11,15,38H,4-8,10,12H2,1-3H3,(H,33,39)/t15-/m1/s1
• InChIKey: UGCNCTUYYGTQAQ-OAHLLOKOSA-N
• XLogP: 5.25
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 89028191) is tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(O)=C3CC3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The InChIKey is UGCNCTUYYGTQAQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F6N4O4/c1-25(2,3)40-24(39)33-15(8-14-9-17(28)18(29)11-16(14)27)10-20(37)35-6-7-36-19(12-35)21(22(38)13-4-5-13)34-23(36)26(30,31)32/h9,11,15,38H,4-8,10,12H2,1-3H3,(H,33,39)/t15-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 574.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 89028191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).