8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C23H23F2N5O — CID 163448940

IUPAC8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(c1c(F)cccc1F)N1CCN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)C1
InChIInChI=1S/C23H23F2N5O/c1-14-13-29(15(2)22-17(24)5-4-6-18(22)25)9-10-30(14)20-11-21(31)28(3)19-8-7-16(12-26)27-23(19)20/h4-8,11,14-15H,9-10,13H2,1-3H3/t14-,15?/m0/s1
InChIKeyBEXZURCFVTWJBP-MLCCFXAWSA-N
MW423.47 g/mol
LogP3.36
Rot. Bonds3

About 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 163448940) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID163448940
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(c1c(F)cccc1F)N1CCN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)C1
InChIInChI=1S/C23H23F2N5O/c1-14-13-29(15(2)22-17(24)5-4-6-18(22)25)9-10-30(14)20-11-21(31)28(3)19-8-7-16(12-26)27-23(19)20/h4-8,11,14-15H,9-10,13H2,1-3H3/t14-,15?/m0/s1
InChIKeyBEXZURCFVTWJBP-MLCCFXAWSA-N
XLogP3.36
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529407
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623
8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 170044658
8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466735
8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466841
8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079814
8-[(2S,5R)-4-isoquinolin-4-yl-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156557935
8-[(2S,5R)-4-[1-[4-(1-cyanocyclopropyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466620
8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466242
8-[(2R,4S,5R)-5-ethyl-4-hydroxy-2-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527031
5-methyl-8-(3-methylpiperidin-1-yl)-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156556127
8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466746

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 163448940) is 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC(c1c(F)cccc1F)N1CCN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)C1.
What is the InChIKey of 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is BEXZURCFVTWJBP-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-14-13-29(15(2)22-17(24)5-4-6-18(22)25)9-10-30(14)20-11-21(31)28(3)19-8-7-16(12-26)27-23(19)20/h4-8,11,14-15H,9-10,13H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 423.47 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 163448940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).