2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile

C31H25F3N6O — CID 14936510

IUPAC2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
SMILESCCOc1nc2nc3ccnc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3cc2c(-c2ccccc2)c1C#N
InChIInChI=1S/C31H25F3N6O/c1-2-41-30-25(19-35)27(20-7-4-3-5-8-20)24-18-23-26(37-28(24)38-30)11-12-36-29(23)40-15-13-39(14-16-40)22-10-6-9-21(17-22)31(32,33)34/h3-12,17-18H,2,13-16H2,1H3
InChIKeyBTXSYXIWWWSWLI-UHFFFAOYSA-N
MW554.58 g/mol
LogP6.46
Rot. Bonds5

About 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile

2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile (PubChem CID 14936510) has the molecular formula C31H25F3N6O and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
PubChem CID14936510
Molecular FormulaC31H25F3N6O
Molecular Weight554.58 g/mol
Exact Mass554.20
IUPAC Name2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
SMILESCCOc1nc2nc3ccnc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3cc2c(-c2ccccc2)c1C#N
InChIInChI=1S/C31H25F3N6O/c1-2-41-30-25(19-35)27(20-7-4-3-5-8-20)24-18-23-26(37-28(24)38-30)11-12-36-29(23)40-15-13-39(14-16-40)22-10-6-9-21(17-22)31(32,33)34/h3-12,17-18H,2,13-16H2,1H3
InChIKeyBTXSYXIWWWSWLI-UHFFFAOYSA-N
XLogP6.46
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-Methyl-5-pyridin-4-yl-pyrimidin-4-yl)-phenoxymethyl]-quinoline
CID 11495114
6-{6-[2-(1-ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridin-3-yl}-9-methyl-9H-purine-2-carbonitrile
CID 71761629
2-((1S,2S)-2-((2-methyl-5-(6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)methyl)cyclopropyl) quinoline
CID 90182162
2-((1S,2S)-2-((5-(3-fluoropyridin-2-yl)-2-methylpyrimidin-4-yloxy)methyl)cyclopropyl) quinoline
CID 90182227
6-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-amine
CID 163290871
3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile
CID 163290917
6-fluoro-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-amine
CID 163290983
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-pyridin-3-ylquinazoline-2,5-diamine
CID 164514620
6-fluoro-2-N-(2-fluorophenyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514628
6-fluoro-2-N-(2-methoxy-3-pyridinyl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514632
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine
CID 164514636
2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514708

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
The IUPAC name of 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile (CID 14936510) is 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
The canonical SMILES for 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile is CCOc1nc2nc3ccnc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3cc2c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
The InChIKey is BTXSYXIWWWSWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O/c1-2-41-30-25(19-35)27(20-7-4-3-5-8-20)24-18-23-26(37-28(24)38-30)11-12-36-29(23)40-15-13-39(14-16-40)22-10-6-9-21(17-22)31(32,33)34/h3-12,17-18H,2,13-16H2,1H3.
What are the key properties of 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile?
2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile has a molecular weight of 554.58 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile is sourced from PubChem (CID 14936510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).