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

C21H19F6N5O3S — CID 53329678

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

(3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 53329678) has the molecular formula C21H19F6N5O3S and a molecular weight of 535.47 g/mol. Its IUPAC name is (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 53329678
• Molecular Formula: C21H19F6N5O3S
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.11
• IUPAC Name: (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H](CC(=O)N1CCn2nnc(-c3cccs3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H18F3N5OS.C2HF3O2/c20-13-9-15(22)14(21)7-11(13)6-12(23)8-18(28)26-3-4-27-16(10-26)19(24-25-27)17-2-1-5-29-17;3-2(4,5)1(6)7/h1-2,5,7,9,12H,3-4,6,8,10,23H2;(H,6,7)/t12-;/m1./s1
• InChIKey: DSJSLZCEPPJSPE-UTONKHPSSA-N
• XLogP: 3.36
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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 (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid (CID 53329678) is (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)N1CCn2nnc(-c3cccs3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.

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

The InChIKey is DSJSLZCEPPJSPE-UTONKHPSSA-N. The full InChI is InChI=1S/C19H18F3N5OS.C2HF3O2/c20-13-9-15(22)14(21)7-11(13)6-12(23)8-18(28)26-3-4-27-16(10-26)19(24-25-27)17-2-1-5-29-17;3-2(4,5)1(6)7/h1-2,5,7,9,12H,3-4,6,8,10,23H2;(H,6,7)/t12-;/m1./s1.

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

(3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 535.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-(3-thiophen-2-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53329678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).