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

C27H26F7N5O3 — CID 174593527

About tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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 174593527) has the molecular formula C27H26F7N5O3 and a molecular weight of 601.52 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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: 174593527
• Molecular Formula: C27H26F7N5O3
• Molecular Weight: 601.52 g/mol
• Exact Mass: 601.19
• IUPAC Name: tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-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(F)nc3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C27H26F7N5O3/c1-26(2,3)42-25(41)36-16(8-15-9-18(29)19(30)11-17(15)28)10-22(40)38-6-7-39-20(13-38)23(37-24(39)27(32,33)34)14-4-5-21(31)35-12-14/h4-5,9,11-12,16H,6-8,10,13H2,1-3H3,(H,36,41)
• InChIKey: HLGKWOVZLQVKCH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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 174593527) is tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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(F)nc3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-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 HLGKWOVZLQVKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7N5O3/c1-26(2,3)42-25(41)36-16(8-15-9-18(29)19(30)11-17(15)28)10-22(40)38-6-7-39-20(13-38)23(37-24(39)27(32,33)34)14-4-5-21(31)35-12-14/h4-5,9,11-12,16H,6-8,10,13H2,1-3H3,(H,36,41).

What are the key properties of tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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 601.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-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 174593527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).