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

C28H28F7N5O3 — CID 174593678

About tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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-[4-[1-(4-amino-3-fluorophenyl)-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 174593678) has the molecular formula C28H28F7N5O3 and a molecular weight of 615.55 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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-[4-[1-(4-amino-3-fluorophenyl)-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: 174593678
• Molecular Formula: C28H28F7N5O3
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.21
• IUPAC Name: tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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)NC(CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(N)c(F)c3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C28H28F7N5O3/c1-27(2,3)43-26(42)37-16(8-15-10-18(30)19(31)12-17(15)29)11-23(41)39-6-7-40-22(13-39)24(38-25(40)28(33,34)35)14-4-5-21(36)20(32)9-14/h4-5,9-10,12,16H,6-8,11,13,36H2,1-3H3,(H,37,42)
• InChIKey: LQLDGZXUQLTDCB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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-[4-[1-(4-amino-3-fluorophenyl)-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 174593678) is tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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-[4-[1-(4-amino-3-fluorophenyl)-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-[4-[1-(4-amino-3-fluorophenyl)-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)NC(CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(N)c(F)c3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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 LQLDGZXUQLTDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F7N5O3/c1-27(2,3)43-26(42)37-16(8-15-10-18(30)19(31)12-17(15)29)11-23(41)39-6-7-40-22(13-39)24(38-25(40)28(33,34)35)14-4-5-21(36)20(32)9-14/h4-5,9-10,12,16H,6-8,11,13,36H2,1-3H3,(H,37,42).

What are the key properties of tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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-[4-[1-(4-amino-3-fluorophenyl)-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 615.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-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 174593678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).