(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C32H31Br2F10N10O2+ — CID 159725974

About (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 159725974) has the molecular formula C32H31Br2F10N10O2+ and a molecular weight of 937.46 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
• PubChem CID: 159725974
• Molecular Formula: C32H31Br2F10N10O2+
• Molecular Weight: 937.46 g/mol
• Exact Mass: 935.08
• IUPAC Name: (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
• SMILES: N[C@@H](CC(=O)N1CC[n+]2cn(C(F)(F)F)nc2C1)Cc1cc(F)c(Br)cc1F.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Br)cc1F
• InChI: InChI=1S/C16H16BrF5N5O.C16H15BrF5N5O/c17-11-6-12(18)9(4-13(11)19)3-10(23)5-15(28)25-1-2-26-8-27(16(20,21)22)24-14(26)7-25;17-10-6-11(18)8(4-12(10)19)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,8,10H,1-3,5,7,23H2;4,6,9H,1-3,5,7,23H2/q+1;/t10-;9-/m11/s1
• InChIKey: RGTSRJBVVHRDRW-AYEYZUDDSA-N
• XLogP: 4.63
• TPSA: 145.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	937.46
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?

The IUPAC name of (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 159725974) is (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

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

The canonical SMILES for (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is N[C@@H](CC(=O)N1CC[n+]2cn(C(F)(F)F)nc2C1)Cc1cc(F)c(Br)cc1F.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Br)cc1F.

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

The InChIKey is RGTSRJBVVHRDRW-AYEYZUDDSA-N. The full InChI is InChI=1S/C16H16BrF5N5O.C16H15BrF5N5O/c17-11-6-12(18)9(4-13(11)19)3-10(23)5-15(28)25-1-2-26-8-27(16(20,21)22)24-14(26)7-25;17-10-6-11(18)8(4-12(10)19)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,8,10H,1-3,5,7,23H2;4,6,9H,1-3,5,7,23H2/q+1;/t10-;9-/m11/s1.

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

(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 937.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 159725974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).