(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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone

(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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone (PubChem CID 143047038) has the molecular formula C42H39BrF16N12O3 and a molecular weight of 1143.73 g/mol. Its IUPAC name is (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name	(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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
PubChem CID	143047038
Molecular Formula	C42H39BrF16N12O3
Molecular Weight	1143.73 g/mol
Exact Mass	1142.22
IUPAC Name	(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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
SMILES	CC(=O)N1CCn2cc(C(F)(F)F)nc2C1.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Br)cc1F.O=C(CNCc1cc(F)c(F)cc1F)N1CCn2cc(C(F)(F)C(F)(F)F)nc2C1
InChI	InChI=1S/C17H14F8N4O.C16H15BrF5N5O.C9H10F3N3O/c18-10-4-12(20)11(19)3-9(10)5-26-6-15(30)29-2-1-28-7-13(27-14(28)8-29)16(21,22)17(23,24)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;1-6(16)14-2-3-15-4-7(9(10,11)12)13-8(15)5-14/h3-4,7,26H,1-2,5-6,8H2;4,6,9H,1-3,5,7,23H2;4H,2-3,5H2,1H3/t;9-;/m.1./s1
InChIKey	SNTSUBXNAWDFSG-IQPANZSWSA-N
XLogP	6.99
TPSA	165.33 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.73
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone?

The IUPAC name of (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone (CID 143047038) is (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone.

What is the SMILES notation for (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone?

The canonical SMILES for (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone is CC(=O)N1CCn2cc(C(F)(F)F)nc2C1.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Br)cc1F.O=C(CNCc1cc(F)c(F)cc1F)N1CCn2cc(C(F)(F)C(F)(F)F)nc2C1.

What is the InChIKey of (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone?

The InChIKey is SNTSUBXNAWDFSG-IQPANZSWSA-N. The full InChI is InChI=1S/C17H14F8N4O.C16H15BrF5N5O.C9H10F3N3O/c18-10-4-12(20)11(19)3-9(10)5-26-6-15(30)29-2-1-28-7-13(27-14(28)8-29)16(21,22)17(23,24)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;1-6(16)14-2-3-15-4-7(9(10,11)12)13-8(15)5-14/h3-4,7,26H,1-2,5-6,8H2;4,6,9H,1-3,5,7,23H2;4H,2-3,5H2,1H3/t;9-;/m.1./s1.

What are the key properties of (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone?

Where does this data come from?

All data for (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;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[(2,4,5-trifluorophenyl)methylamino]ethanone;1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 143047038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).