tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C32H42F6N6O4 — CID 58364453

About tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58364453) has the molecular formula C32H42F6N6O4 and a molecular weight of 688.71 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58364453
• Molecular Formula: C32H42F6N6O4
• Molecular Weight: 688.71 g/mol
• Exact Mass: 688.32
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1CNC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C32H42F6N6O4/c1-17(2)27(40-30(47)48-31(3,4)5)28(46)43-9-6-7-21(43)16-39-20(11-19-12-23(34)24(35)15-22(19)33)14-25(45)18-8-10-44-26(13-18)41-42-29(44)32(36,37)38/h12,15,17-18,20-21,27,39H,6-11,13-14,16H2,1-5H3,(H,40,47)
• InChIKey: SCGLUNCQDYDLNH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58364453) is tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1CNC(CC(=O)C1CCn2c(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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is SCGLUNCQDYDLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F6N6O4/c1-17(2)27(40-30(47)48-31(3,4)5)28(46)43-9-6-7-21(43)16-39-20(11-19-12-23(34)24(35)15-22(19)33)14-25(45)18-8-10-44-26(13-18)41-42-29(44)32(36,37)38/h12,15,17-18,20-21,27,39H,6-11,13-14,16H2,1-5H3,(H,40,47).

What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-oxo-1-[2-[[[4-oxo-4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 688.71 g/mol, XLogP of 4.98, 11 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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58364453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).