8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C23H22F3N5O — CID 146529846

IUPAC8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(Cc2cc(F)c(F)c(F)c2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C23H22F3N5O/c1-3-16-13-30(12-14-8-17(24)22(26)18(25)9-14)6-7-31(16)20-10-21(32)29(2)19-5-4-15(11-27)28-23(19)20/h4-5,8-10,16H,3,6-7,12-13H2,1-2H3/t16-/m0/s1
InChIKeyRMBYESSWAPGFAW-INIZCTEOSA-N
MW441.46 g/mol
LogP3.32
Rot. Bonds4

About 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529846) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146529846
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(Cc2cc(F)c(F)c(F)c2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C23H22F3N5O/c1-3-16-13-30(12-14-8-17(24)22(26)18(25)9-14)6-7-31(16)20-10-21(32)29(2)19-5-4-15(11-27)28-23(19)20/h4-5,8-10,16H,3,6-7,12-13H2,1-2H3/t16-/m0/s1
InChIKeyRMBYESSWAPGFAW-INIZCTEOSA-N
XLogP3.32
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529606
8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 175508086
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)-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]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079814
8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466609
8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 163448940
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
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)-5-ethyl-4-[(4-fluorophenyl)-(2-methylpyrimidin-4-yl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466605
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-[(3aS,4S,6aS)-5-[(4-fluorophenyl)methyl]-4-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169123060

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146529846) is 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@H]1CN(Cc2cc(F)c(F)c(F)c2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is RMBYESSWAPGFAW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-3-16-13-30(12-14-8-17(24)22(26)18(25)9-14)6-7-31(16)20-10-21(32)29(2)19-5-4-15(11-27)28-23(19)20/h4-5,8-10,16H,3,6-7,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 441.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).