3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid

C19H20BrF4N3O3 — CID 22051025

IUPAC3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccn(Cc3cccc(F)c3)c(=O)c2Br)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19BrFN3O.C2HF3O2/c1-20-7-9-21(10-8-20)15-5-6-22(17(23)16(15)18)12-13-3-2-4-14(19)11-13;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3;(H,6,7)
InChIKeyVQULDPRHBUKMEG-UHFFFAOYSA-N
MW494.28 g/mol
LogP3.18
Rot. Bonds3

About 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid

3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 22051025) has the molecular formula C19H20BrF4N3O3 and a molecular weight of 494.28 g/mol. Its IUPAC name is 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID22051025
Molecular FormulaC19H20BrF4N3O3
Molecular Weight494.28 g/mol
Exact Mass493.06
IUPAC Name3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccn(Cc3cccc(F)c3)c(=O)c2Br)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19BrFN3O.C2HF3O2/c1-20-7-9-21(10-8-20)15-5-6-22(17(23)16(15)18)12-13-3-2-4-14(19)11-13;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3;(H,6,7)
InChIKeyVQULDPRHBUKMEG-UHFFFAOYSA-N
XLogP3.18
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-1-[(3-fluorophenyl)methyl]-4-piperazin-1-ylpyridin-2-one
CID 174481544
3-bromo-1-[(3-fluorophenyl)methyl]-4-phenylpyridin-2-one
CID 71201156
4-amino-3-bromo-1-[(3-fluorophenyl)methyl]pyridin-2-one;hydrochloride
CID 22050881
1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 84756268
N-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-4-fluorobenzamide
CID 22050757
3-bromo-1-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
CID 11224847
N-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-2,5-difluorobenzamide
CID 22050043
7-[(3-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171696035
methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate
CID 22050988
1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydroquinazolin-2-one
CID 11210427
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
3-bromo-1-[(3-fluorophenyl)methyl]-4-[(3-methylphenyl)methoxy]pyridin-2-one
CID 10287556

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid (CID 22051025) is 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid is CN1CCN(c2ccn(Cc3cccc(F)c3)c(=O)c2Br)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VQULDPRHBUKMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O.C2HF3O2/c1-20-7-9-21(10-8-20)15-5-6-22(17(23)16(15)18)12-13-3-2-4-14(19)11-13;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3;(H,6,7).
What are the key properties of 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid?
3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 494.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22051025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).