2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one

C26H32F6N6O3 — CID 88911936

About 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one

2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one (PubChem CID 88911936) has the molecular formula C26H32F6N6O3 and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one
• PubChem CID: 88911936
• Molecular Formula: C26H32F6N6O3
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.24
• IUPAC Name: 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)C(N)C(=O)N1CCCC1ONC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H32F6N6O3/c1-13(2)23(33)24(40)38-6-3-4-22(38)41-36-16(8-15-9-18(28)19(29)12-17(15)27)11-20(39)14-5-7-37-21(10-14)34-35-25(37)26(30,31)32/h9,12-14,16,22-23,36H,3-8,10-11,33H2,1-2H3
• InChIKey: UXQWGMJQZBFCJG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one?

The IUPAC name of 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one (CID 88911936) is 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one is CC(C)C(N)C(=O)N1CCCC1ONC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one?

The InChIKey is UXQWGMJQZBFCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6N6O3/c1-13(2)23(33)24(40)38-6-3-4-22(38)41-36-16(8-15-9-18(28)19(29)12-17(15)27)11-20(39)14-5-7-37-21(10-14)34-35-25(37)26(30,31)32/h9,12-14,16,22-23,36H,3-8,10-11,33H2,1-2H3.

What are the key properties of 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one?

2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one has a molecular weight of 590.57 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-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]oxypyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 88911936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).