tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate

C35H39F6N7O5 — CID 87127590

IUPACtert-butyl N-[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]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C35H39F6N7O5/c1-34(2,3)53-33(52)43-26(14-20-8-5-4-6-9-20)31(51)47-11-7-10-27(47)30(50)42-22(15-21-16-24(37)25(38)18-23(21)36)17-29(49)46-12-13-48-28(19-46)44-45-32(48)35(39,40)41/h4-6,8-9,16,18,22,26-27H,7,10-15,17,19H2,1-3H3,(H,42,50)(H,43,52)
InChIKeyGLCSDZWJIOHSBQ-UHFFFAOYSA-N
MW751.73 g/mol
LogP4.30
Rot. Bonds10

About tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate (PubChem CID 87127590) has the molecular formula C35H39F6N7O5 and a molecular weight of 751.73 g/mol. Its IUPAC name is tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[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]-3-phenylpropan-2-yl]carbamate
PubChem CID87127590
Molecular FormulaC35H39F6N7O5
Molecular Weight751.73 g/mol
Exact Mass751.29
IUPAC Nametert-butyl N-[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]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C35H39F6N7O5/c1-34(2,3)53-33(52)43-26(14-20-8-5-4-6-9-20)31(51)47-11-7-10-27(47)30(50)42-22(15-21-16-24(37)25(38)18-23(21)36)17-29(49)46-12-13-48-28(19-46)44-45-32(48)35(39,40)41/h4-6,8-9,16,18,22,26-27H,7,10-15,17,19H2,1-3H3,(H,42,50)(H,43,52)
InChIKeyGLCSDZWJIOHSBQ-UHFFFAOYSA-N
XLogP4.30
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.73
LogP ≤ 54.30
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-[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]-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate (CID 87127590) is tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)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-[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]-3-phenylpropan-2-yl]carbamate?
The InChIKey is GLCSDZWJIOHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N7O5/c1-34(2,3)53-33(52)43-26(14-20-8-5-4-6-9-20)31(51)47-11-7-10-27(47)30(50)42-22(15-21-16-24(37)25(38)18-23(21)36)17-29(49)46-12-13-48-28(19-46)44-45-32(48)35(39,40)41/h4-6,8-9,16,18,22,26-27H,7,10-15,17,19H2,1-3H3,(H,42,50)(H,43,52).
What are the key properties of tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate has a molecular weight of 751.73 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 87127590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).