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

C23H23F2N5O — CID 146529606

IUPAC8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(Cc2ccc(F)cc2F)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C23H23F2N5O/c1-3-18-14-29(13-15-4-5-16(24)10-19(15)25)8-9-30(18)21-11-22(31)28(2)20-7-6-17(12-26)27-23(20)21/h4-7,10-11,18H,3,8-9,13-14H2,1-2H3/t18-/m0/s1
InChIKeyZXJDQIASYRBTGM-SFHVURJKSA-N
MW423.47 g/mol
LogP3.18
Rot. Bonds4

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

8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529606) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146529606
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(Cc2ccc(F)cc2F)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C23H23F2N5O/c1-3-18-14-29(13-15-4-5-16(24)10-19(15)25)8-9-30(18)21-11-22(31)28(2)20-7-6-17(12-26)27-23(20)21/h4-7,10-11,18H,3,8-9,13-14H2,1-2H3/t18-/m0/s1
InChIKeyZXJDQIASYRBTGM-SFHVURJKSA-N
XLogP3.18
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529846
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)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146530601
8-[(2S,5R)-2,5-diethyl-4-[(4-fluorophenyl)-(1,2-oxazol-3-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466152
6-chloro-4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one
CID 175950949
8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466022
8-[(2R,4S,5R)-5-ethyl-4-hydroxy-2-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527031
8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529880
8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 163448940
8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 175508086
5-methyl-8-[(3S,4S)-3-methyl-4-(2,4,6-trifluorophenoxy)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904275
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529623

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146529606) is 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@H]1CN(Cc2ccc(F)cc2F)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is ZXJDQIASYRBTGM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-3-18-14-29(13-15-4-5-16(24)10-19(15)25)8-9-30(18)21-11-22(31)28(2)20-7-6-17(12-26)27-23(20)21/h4-7,10-11,18H,3,8-9,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 423.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).