3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane

C27H27F3N4O3 — CID 155732497

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane
SMILESC/N=C/c1cc(-c2cc3ccc(OCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)ccc1N.CC
InChIInChI=1S/C25H21F3N4O3.C2H6/c1-30-13-17-11-15(3-9-21(17)29)20-12-16-4-10-22(35-14-25(26,27)28)31-23(16)32(24(20)33)18-5-7-19(34-2)8-6-18;1-2/h3-13H,14,29H2,1-2H3;1-2H3/b30-13+;
InChIKeyIANVHVMZWFPGEH-KNZOYEIVSA-N
MW512.53 g/mol
LogP5.66
Rot. Bonds6

About 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane (PubChem CID 155732497) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane
PubChem CID155732497
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane
SMILESC/N=C/c1cc(-c2cc3ccc(OCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)ccc1N.CC
InChIInChI=1S/C25H21F3N4O3.C2H6/c1-30-13-17-11-15(3-9-21(17)29)20-12-16-4-10-22(35-14-25(26,27)28)31-23(16)32(24(20)33)18-5-7-19(34-2)8-6-18;1-2/h3-13H,14,29H2,1-2H3;1-2H3/b30-13+;
InChIKeyIANVHVMZWFPGEH-KNZOYEIVSA-N
XLogP5.66
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one
CID 155347783
7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one
CID 155732321
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347702
7-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,8-naphthyridin-2-one
CID 155343702
1-[6-(difluoromethoxy)-3-pyridinyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347871
1-(4-chlorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one
CID 155347920
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-bromophenyl)-7-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,8-naphthyridin-2-one
CID 155347795
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
7-ethoxy-3-(2-methylindazol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]-1,8-naphthyridin-2-one
CID 155343700
8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one
CID 156805234
6-(1,3-benzodioxol-5-yl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347664
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(1-ethyl-6-imino-3-pyridinyl)-1,8-naphthyridin-2-one
CID 162620056

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane (CID 155732497) is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane is C/N=C/c1cc(-c2cc3ccc(OCC(F)(F)F)nc3n(-c3ccc(OC)cc3)c2=O)ccc1N.CC.
What is the InChIKey of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane?
The InChIKey is IANVHVMZWFPGEH-KNZOYEIVSA-N. The full InChI is InChI=1S/C25H21F3N4O3.C2H6/c1-30-13-17-11-15(3-9-21(17)29)20-12-16-4-10-22(35-14-25(26,27)28)31-23(16)32(24(20)33)18-5-7-19(34-2)8-6-18;1-2/h3-13H,14,29H2,1-2H3;1-2H3/b30-13+;.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane?
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane has a molecular weight of 512.53 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one;ethane is sourced from PubChem (CID 155732497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).