tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate

C27H34F6N6O4 — CID 53475942

IUPACtert-butyl N-[4-methyl-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]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C27H34F6N6O4/c1-14(2)8-20(35-25(42)43-26(3,4)5)23(41)34-16(9-15-10-18(29)19(30)12-17(15)28)11-22(40)38-6-7-39-21(13-38)36-37-24(39)27(31,32)33/h10,12,14,16,20H,6-9,11,13H2,1-5H3,(H,34,41)(H,35,42)
InChIKeyBSJMZRKKTAWZLX-UHFFFAOYSA-N
MW620.60 g/mol
LogP4.11
Rot. Bonds9

About tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate

tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate (PubChem CID 53475942) has the molecular formula C27H34F6N6O4 and a molecular weight of 620.60 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-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]pentan-2-yl]carbamate
PubChem CID53475942
Molecular FormulaC27H34F6N6O4
Molecular Weight620.60 g/mol
Exact Mass620.25
IUPAC Nametert-butyl N-[4-methyl-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]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C27H34F6N6O4/c1-14(2)8-20(35-25(42)43-26(3,4)5)23(41)34-16(9-15-10-18(29)19(30)12-17(15)28)11-22(40)38-6-7-39-21(13-38)36-37-24(39)27(31,32)33/h10,12,14,16,20H,6-9,11,13H2,1-5H3,(H,34,41)(H,35,42)
InChIKeyBSJMZRKKTAWZLX-UHFFFAOYSA-N
XLogP4.11
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.60
LogP ≤ 54.11
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-[4-methyl-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]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate (CID 53475942) is tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate is CC(C)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-[4-methyl-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]pentan-2-yl]carbamate?
The InChIKey is BSJMZRKKTAWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F6N6O4/c1-14(2)8-20(35-25(42)43-26(3,4)5)23(41)34-16(9-15-10-18(29)19(30)12-17(15)28)11-22(40)38-6-7-39-21(13-38)36-37-24(39)27(31,32)33/h10,12,14,16,20H,6-9,11,13H2,1-5H3,(H,34,41)(H,35,42).
What are the key properties of tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate?
tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate has a molecular weight of 620.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-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]pentan-2-yl]carbamate is sourced from PubChem (CID 53475942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).