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

C24H23F4N5O — CID 146529407

IUPAC8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)cc1F)N1CCN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)C1
InChIInChI=1S/C24H23F4N5O/c1-14-13-32(15(2)18-6-4-16(10-19(18)25)24(26,27)28)8-9-33(14)21-11-22(34)31(3)20-7-5-17(12-29)30-23(20)21/h4-7,10-11,14-15H,8-9,13H2,1-3H3/t14-,15?/m0/s1
InChIKeyANVQPKFDMTVTRM-MLCCFXAWSA-N
MW473.47 g/mol
LogP4.23
Rot. Bonds3

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

8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529407) has the molecular formula C24H23F4N5O and a molecular weight of 473.47 g/mol. Its IUPAC name is 8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146529407
Molecular FormulaC24H23F4N5O
Molecular Weight473.47 g/mol
Exact Mass473.18
IUPAC Name8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)cc1F)N1CCN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)C1
InChIInChI=1S/C24H23F4N5O/c1-14-13-32(15(2)18-6-4-16(10-19(18)25)24(26,27)28)8-9-33(14)21-11-22(34)31(3)20-7-5-17(12-29)30-23(20)21/h4-7,10-11,14-15H,8-9,13H2,1-3H3/t14-,15?/m0/s1
InChIKeyANVQPKFDMTVTRM-MLCCFXAWSA-N
XLogP4.23
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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
ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645206
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
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,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,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,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146465951
8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079814
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636869
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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 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) is 8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC(c1ccc(C(F)(F)F)cc1F)N1CCN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)C1.
What is the InChIKey of 8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is ANVQPKFDMTVTRM-MLCCFXAWSA-N. The full InChI is InChI=1S/C24H23F4N5O/c1-14-13-32(15(2)18-6-4-16(10-19(18)25)24(26,27)28)8-9-33(14)21-11-22(34)31(3)20-7-5-17(12-29)30-23(20)21/h4-7,10-11,14-15H,8-9,13H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of 8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 473.47 g/mol, XLogP of 4.23, 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-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).