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

C23H23F2N5O — CID 169079814

IUPAC8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C23H23F2N5O/c1-14-12-30(15(2)11-29(14)13-16-4-5-17(24)8-19(16)25)21-9-22(31)28(3)20-7-6-18(10-26)27-23(20)21/h4-9,14-15H,11-13H2,1-3H3/t14?,15-/m0/s1
InChIKeyKJLLOFROZJZQSQ-LOACHALJSA-N
MW423.47 g/mol
LogP3.18
Rot. Bonds3

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

8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 169079814) 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]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID169079814
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C23H23F2N5O/c1-14-12-30(15(2)11-29(14)13-16-4-5-17(24)8-19(16)25)21-9-22(31)28(3)20-7-6-18(10-26)27-23(20)21/h4-9,14-15H,11-13H2,1-3H3/t14?,15-/m0/s1
InChIKeyKJLLOFROZJZQSQ-LOACHALJSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529606
8-[(2S,5R)-4-[2-(4-fluorophenyl)-2-methoxyethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466109
8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466461
8-[(2S,5R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466073
8-[(2S,5S)-4-[[4-(1-cyanocyclopropyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 175933157
8-[(2S,5R)-4-[[2-methanimidoyl-3-(methylamino)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 165381293
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-[(2S,5R)-2,5-dimethyl-4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466051
4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472431
8-[(2S,4R,5R)-4-(4-fluoro-N-methylanilino)-2,5-dimethylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169123358
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

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 169079814) is 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(F)cc1F.
What is the InChIKey of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is KJLLOFROZJZQSQ-LOACHALJSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-14-12-30(15(2)11-29(14)13-16-4-5-17(24)8-19(16)25)21-9-22(31)28(3)20-7-6-18(10-26)27-23(20)21/h4-9,14-15H,11-13H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of 8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 423.47 g/mol, XLogP of 3.18, 3 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]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 169079814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).