(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one — IUPAC name, SMILES, InChIKey & properties

Name: (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 158085976) has the molecular formula C67H73Br2F12N17O4 and a molecular weight of 1568.22 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name	(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID	158085976
Molecular Formula	C67H73Br2F12N17O4
Molecular Weight	1568.22 g/mol
Exact Mass	1565.42
IUPAC Name	(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES	Cc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)CC2.Cc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1ccc(F)cc1F)CC2.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Br)cc1F
InChI	InChI=1S/C17H19BrF2N4O.C17H19F3N4O.C17H20F2N4O.C16H15BrF5N5O/c1-10-8-23-2-3-24(9-16(23)22-10)17(25)6-12(21)4-11-5-15(20)13(18)7-14(11)19;1-10-8-23-2-3-24(9-16(23)22-10)17(25)6-12(21)4-11-5-14(19)15(20)7-13(11)18;1-11-9-22-4-5-23(10-16(22)21-11)17(24)8-14(20)6-12-2-3-13(18)7-15(12)19;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/h25,7-8,12H,2-4,6,9,21H2,1H3;2-3,7,9,14H,4-6,8,10,20H2,1H3;4,6,9H,1-3,5,7,23H2/t212-;14-;9-/m1111/s1
InChIKey	FNNBHTSCCUHZEG-YPTZBWMXSA-N
XLogP	8.86
TPSA	269.49 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	16
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.22
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 158085976) is (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

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

The canonical SMILES for (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is Cc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)CC2.Cc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.Cc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1ccc(F)cc1F)CC2.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-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is FNNBHTSCCUHZEG-YPTZBWMXSA-N. The full InChI is InChI=1S/C17H19BrF2N4O.C17H19F3N4O.C17H20F2N4O.C16H15BrF5N5O/c1-10-8-23-2-3-24(9-16(23)22-10)17(25)6-12(21)4-11-5-15(20)13(18)7-14(11)19;1-10-8-23-2-3-24(9-16(23)22-10)17(25)6-12(21)4-11-5-14(19)15(20)7-13(11)18;1-11-9-22-4-5-23(10-16(22)21-11)17(24)8-14(20)6-12-2-3-13(18)7-15(12)19;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/h2*5,7-8,12H,2-4,6,9,21H2,1H3;2-3,7,9,14H,4-6,8,10,20H2,1H3;4,6,9H,1-3,5,7,23H2/t2*12-;14-;9-/m1111/s1.

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

Where does this data come from?

All data for (3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-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-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 158085976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).