6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

C24H22BrFN6O — CID 152576228

IUPAC6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCCC(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(CC#N)c3ccc(Br)nc23)CC1
InChIInChI=1S/C24H22BrFN6O/c1-2-19(16-3-5-17(26)6-4-16)30-11-13-31(14-12-30)23-18(15-28)24(33)32(10-9-27)20-7-8-21(25)29-22(20)23/h3-8,19H,2,10-14H2,1H3
InChIKeyYSNKKECMTSLCSJ-UHFFFAOYSA-N
MW509.38 g/mol
LogP3.97
Rot. Bonds5

About 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 152576228) has the molecular formula C24H22BrFN6O and a molecular weight of 509.38 g/mol. Its IUPAC name is 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID152576228
Molecular FormulaC24H22BrFN6O
Molecular Weight509.38 g/mol
Exact Mass508.10
IUPAC Name6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCCC(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(CC#N)c3ccc(Br)nc23)CC1
InChIInChI=1S/C24H22BrFN6O/c1-2-19(16-3-5-17(26)6-4-16)30-11-13-31(14-12-30)23-18(15-28)24(33)32(10-9-27)20-7-8-21(25)29-22(20)23/h3-8,19H,2,10-14H2,1H3
InChIKeyYSNKKECMTSLCSJ-UHFFFAOYSA-N
XLogP3.97
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384427
8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-cyano-N,N,5-trimethyl-6-oxo-1,5-naphthyridine-2-carboxamide
CID 150540665
methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate
CID 165381291
4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150403546
1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 170173342
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384400
6-bromo-4-[4-[(2-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151789226
8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034212
6-bromo-4-[4-[(2-hydroxy-6-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151079562
5-methyl-8-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151107343
6-bromo-4-[4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150967349

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 152576228) is 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is CCC(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(CC#N)c3ccc(Br)nc23)CC1.
What is the InChIKey of 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is YSNKKECMTSLCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN6O/c1-2-19(16-3-5-17(26)6-4-16)30-11-13-31(14-12-30)23-18(15-28)24(33)32(10-9-27)20-7-8-21(25)29-22(20)23/h3-8,19H,2,10-14H2,1H3.
What are the key properties of 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 509.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 152576228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).