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

C17H16BrF5N4O — CID 20628270

IUPAC3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESNC(CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C17H16BrF5N4O/c18-11-6-12(19)9(4-13(11)20)3-10(24)5-16(28)27-2-1-26-7-14(17(21,22)23)25-15(26)8-27/h4,6-7,10H,1-3,5,8,24H2
InChIKeySYFUTCPSDQNKKZ-UHFFFAOYSA-N
MW467.24 g/mol
LogP3.24
Rot. Bonds4

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

3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (PubChem CID 20628270) has the molecular formula C17H16BrF5N4O and a molecular weight of 467.24 g/mol. Its IUPAC name is 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
PubChem CID20628270
Molecular FormulaC17H16BrF5N4O
Molecular Weight467.24 g/mol
Exact Mass466.04
IUPAC Name3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESNC(CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C17H16BrF5N4O/c18-11-6-12(19)9(4-13(11)20)3-10(24)5-16(28)27-2-1-26-7-14(17(21,22)23)25-15(26)8-27/h4,6-7,10H,1-3,5,8,24H2
InChIKeySYFUTCPSDQNKKZ-UHFFFAOYSA-N
XLogP3.24
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.24
LogP ≤ 53.24
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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Related Compounds

(3R)-3-amino-4-(3,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10238900
(3R)-3-amino-1-(1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10433039
(R)-3-amino-4-(2,5-difluorophenyl)-1-(1-methyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443708
(R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443709
(R)-3-amino-4-(2,5-difluorophenyl)-1-(1-ethyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443710
(R)-3-amino-4-(2,5-difluorophenyl)-1-(3-ethyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443711
(R)-3-amino-4-(2,5-difluorophenyl)-1-(1-isobutyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443712
(R)-3-amino-4-(2,5-difluorophenyl)-1-(3-isobutyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443713
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443720
(3R)-3-amino-1-(4-ethyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44443723
(R)-3-amino-4-(2,4,5-trifluorophenyl)-1-(1,4,4-trimethyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)butan-1-one
CID 44443725
(3R)-3-amino-1-(1-methyl-4-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44443727

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (CID 20628270) is 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is NC(CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)Cc1cc(F)c(Br)cc1F.
What is the InChIKey of 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The InChIKey is SYFUTCPSDQNKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF5N4O/c18-11-6-12(19)9(4-13(11)20)3-10(24)5-16(28)27-2-1-26-7-14(17(21,22)23)25-15(26)8-27/h4,6-7,10H,1-3,5,8,24H2.
What are the key properties of 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one has a molecular weight of 467.24 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 20628270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).