(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

C17H19BrF2N4O — CID 59735503

IUPAC(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
SMILESCc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)CC2
InChIInChI=1S/C17H19BrF2N4O/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/h5,7-8,12H,2-4,6,9,21H2,1H3/t12-/m1/s1
InChIKeyNOAZDJWHUVGDOY-GFCCVEGCSA-N
MW413.27 g/mol
LogP2.53
Rot. Bonds4

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-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one (PubChem CID 59735503) has the molecular formula C17H19BrF2N4O and a molecular weight of 413.27 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.

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
PubChem CID59735503
Molecular FormulaC17H19BrF2N4O
Molecular Weight413.27 g/mol
Exact Mass412.07
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
SMILESCc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)CC2
InChIInChI=1S/C17H19BrF2N4O/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/h5,7-8,12H,2-4,6,9,21H2,1H3/t12-/m1/s1
InChIKeyNOAZDJWHUVGDOY-GFCCVEGCSA-N
XLogP2.53
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 59735503) 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.
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?
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 is Cc1cn2c(n1)CN(C(=O)C[C@H](N)Cc1cc(F)c(Br)cc1F)CC2.
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?
The InChIKey is NOAZDJWHUVGDOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19BrF2N4O/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/h5,7-8,12H,2-4,6,9,21H2,1H3/t12-/m1/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-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one has a molecular weight of 413.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
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 is sourced from PubChem (CID 59735503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).