2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide

C24H29F6N7O3 — CID 56650604

About 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide

2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide (PubChem CID 56650604) has the molecular formula C24H29F6N7O3 and a molecular weight of 577.53 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide
• PubChem CID: 56650604
• Molecular Formula: C24H29F6N7O3
• Molecular Weight: 577.53 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide
• SMILES: CC(NC(=O)C(N)C(C)C)C(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C24H29F6N7O3/c1-11(2)20(31)22(40)32-12(3)21(39)33-14(6-13-7-16(26)17(27)9-15(13)25)8-19(38)36-4-5-37-18(10-36)34-35-23(37)24(28,29)30/h7,9,11-12,14,20H,4-6,8,10,31H2,1-3H3,(H,32,40)(H,33,39)/t12?,14-,20?/m1/s1
• InChIKey: WLXYGKWVLVEJRP-HHGQXBFMSA-N
• XLogP: 1.66
• TPSA: 135.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide?

The IUPAC name of 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide (CID 56650604) is 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide.

What is the SMILES notation for 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide?

The canonical SMILES for 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide is CC(NC(=O)C(N)C(C)C)C(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide?

The InChIKey is WLXYGKWVLVEJRP-HHGQXBFMSA-N. The full InChI is InChI=1S/C24H29F6N7O3/c1-11(2)20(31)22(40)32-12(3)21(39)33-14(6-13-7-16(26)17(27)9-15(13)25)8-19(38)36-4-5-37-18(10-36)34-35-23(37)24(28,29)30/h7,9,11-12,14,20H,4-6,8,10,31H2,1-3H3,(H,32,40)(H,33,39)/t12?,14-,20?/m1/s1.

What are the key properties of 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide?

2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide has a molecular weight of 577.53 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[1-oxo-1-[[(2R)-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]amino]propan-2-yl]butanamide is sourced from PubChem (CID 56650604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).