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

C24H28F6N6O4 — CID 45110296

IUPACtert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H28F6N6O4/c1-12(31-22(39)40-23(2,3)4)20(38)32-14(7-13-8-16(26)17(27)10-15(13)25)9-19(37)35-5-6-36-18(11-35)33-34-21(36)24(28,29)30/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,31,39)(H,32,38)
InChIKeyYVHJTQYNZCSDQM-UHFFFAOYSA-N
MW578.51 g/mol
LogP3.09
Rot. Bonds7

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

tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 45110296) has the molecular formula C24H28F6N6O4 and a molecular weight of 578.51 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate
PubChem CID45110296
Molecular FormulaC24H28F6N6O4
Molecular Weight578.51 g/mol
Exact Mass578.21
IUPAC Nametert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H28F6N6O4/c1-12(31-22(39)40-23(2,3)4)20(38)32-14(7-13-8-16(26)17(27)10-15(13)25)9-19(37)35-5-6-36-18(11-35)33-34-21(36)24(28,29)30/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,31,39)(H,32,38)
InChIKeyYVHJTQYNZCSDQM-UHFFFAOYSA-N
XLogP3.09
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate (CID 45110296) is tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is YVHJTQYNZCSDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N6O4/c1-12(31-22(39)40-23(2,3)4)20(38)32-14(7-13-8-16(26)17(27)10-15(13)25)9-19(37)35-5-6-36-18(11-35)33-34-21(36)24(28,29)30/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,31,39)(H,32,38).
What are the key properties of tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 578.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 45110296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).