(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid

C19H18F9N5O3 — CID 172867652

About (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid

(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 172867652) has the molecular formula C19H18F9N5O3 and a molecular weight of 535.37 g/mol. Its IUPAC name is (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 172867652
• Molecular Formula: C19H18F9N5O3
• Molecular Weight: 535.37 g/mol
• Exact Mass: 535.13
• IUPAC Name: (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H17F6N5O.C2HF3O2/c1-8-15-25-26-16(17(21,22)23)28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18;3-2(4,5)1(6)7/h5,7-8,10H,2-4,6,24H2,1H3;(H,6,7)/t8?,10-;/m1./s1
• InChIKey: RSYWRKRPOKYIPV-JDXSOMNQSA-N
• XLogP: 3.21
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.37
LogP ≤ 5	3.21
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 (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid (CID 172867652) is (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid is CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is RSYWRKRPOKYIPV-JDXSOMNQSA-N. The full InChI is InChI=1S/C17H17F6N5O.C2HF3O2/c1-8-15-25-26-16(17(21,22)23)28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18;3-2(4,5)1(6)7/h5,7-8,10H,2-4,6,24H2,1H3;(H,6,7)/t8?,10-;/m1./s1.

What are the key properties of (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?

(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 535.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172867652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).