tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C31H39F6N7O5 — CID 87127564

IUPACtert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C31H39F6N7O5/c1-16(2)25(39-29(48)49-30(3,4)5)27(47)43-8-6-7-22(43)26(46)38-18(11-17-12-20(33)21(34)14-19(17)32)13-24(45)42-9-10-44-23(15-42)40-41-28(44)31(35,36)37/h12,14,16,18,22,25H,6-11,13,15H2,1-5H3,(H,38,46)(H,39,48)
InChIKeyXLAHXYFOJZKNKS-UHFFFAOYSA-N
MW703.69 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 87127564) has the molecular formula C31H39F6N7O5 and a molecular weight of 703.69 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID87127564
Molecular FormulaC31H39F6N7O5
Molecular Weight703.69 g/mol
Exact Mass703.29
IUPAC Nametert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C31H39F6N7O5/c1-16(2)25(39-29(48)49-30(3,4)5)27(47)43-8-6-7-22(43)26(46)38-18(11-17-12-20(33)21(34)14-19(17)32)13-24(45)42-9-10-44-23(15-42)40-41-28(44)31(35,36)37/h12,14,16,18,22,25H,6-11,13,15H2,1-5H3,(H,38,46)(H,39,48)
InChIKeyXLAHXYFOJZKNKS-UHFFFAOYSA-N
XLogP3.71
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.69
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 87127564) is tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is XLAHXYFOJZKNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F6N7O5/c1-16(2)25(39-29(48)49-30(3,4)5)27(47)43-8-6-7-22(43)26(46)38-18(11-17-12-20(33)21(34)14-19(17)32)13-24(45)42-9-10-44-23(15-42)40-41-28(44)31(35,36)37/h12,14,16,18,22,25H,6-11,13,15H2,1-5H3,(H,38,46)(H,39,48).
What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 703.69 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-oxo-1-[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]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 87127564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).