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

C25H27F2N5O2 — CID 146529880

IUPAC8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C25H27F2N5O2/c1-4-19-15-32(22-11-23(33)30(3)21-10-7-18(12-28)29-24(21)22)16(2)13-31(19)14-17-5-8-20(9-6-17)34-25(26)27/h5-11,16,19,25H,4,13-15H2,1-3H3/t16-,19+/m0/s1
InChIKeyNMNNUSOHPMPPJZ-QFBILLFUSA-N
MW467.52 g/mol
LogP3.90
Rot. Bonds6

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

8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529880) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146529880
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C25H27F2N5O2/c1-4-19-15-32(22-11-23(33)30(3)21-10-7-18(12-28)29-24(21)22)16(2)13-31(19)14-17-5-8-20(9-6-17)34-25(26)27/h5-11,16,19,25H,4,13-15H2,1-3H3/t16-,19+/m0/s1
InChIKeyNMNNUSOHPMPPJZ-QFBILLFUSA-N
XLogP3.90
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466487
8-[(2S,5R)-5-ethyl-2-methyl-4-[1-(4-propan-2-yloxyphenyl)ethyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146465938
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,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)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529626
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)-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)-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)-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-[(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,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 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) is 8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is NMNNUSOHPMPPJZ-QFBILLFUSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-4-19-15-32(22-11-23(33)30(3)21-10-7-18(12-28)29-24(21)22)16(2)13-31(19)14-17-5-8-20(9-6-17)34-25(26)27/h5-11,16,19,25H,4,13-15H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of 8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 467.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[[4-(difluoromethoxy)phenyl]methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).