tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate

C23H26F6N6O4 — CID 53475939

IUPACtert-butyl N-[2-oxo-2-[[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]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H26F6N6O4/c1-22(2,3)39-21(38)30-10-18(36)31-13(6-12-7-15(25)16(26)9-14(12)24)8-19(37)34-4-5-35-17(11-34)32-33-20(35)23(27,28)29/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,30,38)(H,31,36)
InChIKeyYWBPDSPCQJNNTJ-UHFFFAOYSA-N
MW564.49 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate

tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate (PubChem CID 53475939) has the molecular formula C23H26F6N6O4 and a molecular weight of 564.49 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[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]ethyl]carbamate
PubChem CID53475939
Molecular FormulaC23H26F6N6O4
Molecular Weight564.49 g/mol
Exact Mass564.19
IUPAC Nametert-butyl N-[2-oxo-2-[[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]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H26F6N6O4/c1-22(2,3)39-21(38)30-10-18(36)31-13(6-12-7-15(25)16(26)9-14(12)24)8-19(37)34-4-5-35-17(11-34)32-33-20(35)23(27,28)29/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,30,38)(H,31,36)
InChIKeyYWBPDSPCQJNNTJ-UHFFFAOYSA-N
XLogP2.70
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 52.70
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-[2-oxo-2-[[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]ethyl]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-[2-oxo-2-[[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]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate (CID 53475939) is tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate?
The InChIKey is YWBPDSPCQJNNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N6O4/c1-22(2,3)39-21(38)30-10-18(36)31-13(6-12-7-15(25)16(26)9-14(12)24)8-19(37)34-4-5-35-17(11-34)32-33-20(35)23(27,28)29/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,30,38)(H,31,36).
What are the key properties of tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate has a molecular weight of 564.49 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[[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]ethyl]carbamate is sourced from PubChem (CID 53475939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).