2-amino-3-methyl-N-[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]butanamide

C21H24F6N6O2 — CID 53476148

About 2-amino-3-methyl-N-[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]butanamide

2-amino-3-methyl-N-[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]butanamide (PubChem CID 53476148) has the molecular formula C21H24F6N6O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[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]butanamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[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]butanamide
• PubChem CID: 53476148
• Molecular Formula: C21H24F6N6O2
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2-amino-3-methyl-N-[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]butanamide
• SMILES: CC(C)C(N)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C21H24F6N6O2/c1-10(2)18(28)19(35)29-12(5-11-6-14(23)15(24)8-13(11)22)7-17(34)32-3-4-33-16(9-32)30-31-20(33)21(25,26)27/h6,8,10,12,18H,3-5,7,9,28H2,1-2H3,(H,29,35)
• InChIKey: BXVMUNIYUGYLAV-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[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]butanamide?

The IUPAC name of 2-amino-3-methyl-N-[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]butanamide (CID 53476148) is 2-amino-3-methyl-N-[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]butanamide.

What is the SMILES notation for 2-amino-3-methyl-N-[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]butanamide?

The canonical SMILES for 2-amino-3-methyl-N-[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]butanamide is CC(C)C(N)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-amino-3-methyl-N-[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]butanamide?

The InChIKey is BXVMUNIYUGYLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N6O2/c1-10(2)18(28)19(35)29-12(5-11-6-14(23)15(24)8-13(11)22)7-17(34)32-3-4-33-16(9-32)30-31-20(33)21(25,26)27/h6,8,10,12,18H,3-5,7,9,28H2,1-2H3,(H,29,35).

What are the key properties of 2-amino-3-methyl-N-[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]butanamide?

2-amino-3-methyl-N-[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]butanamide has a molecular weight of 506.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[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]butanamide is sourced from PubChem (CID 53476148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).