methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

C24H19ClFN3O3 — CID 118888158

IUPACmethyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(F)c(Cl)c4)c23)cc1
InChIInChI=1S/C24H19ClFN3O3/c1-14(15-3-5-17(6-4-15)24(30)31-2)29-22-21-16(9-11-27-22)10-12-28-23(21)32-18-7-8-20(26)19(25)13-18/h3-14H,1-2H3,(H,27,29)/t14-/m0/s1
InChIKeyFDISTGDNAJLCAY-AWEZNQCLSA-N
MW451.89 g/mol
LogP6.17
Rot. Bonds6

About methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (PubChem CID 118888158) has the molecular formula C24H19ClFN3O3 and a molecular weight of 451.89 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
PubChem CID118888158
Molecular FormulaC24H19ClFN3O3
Molecular Weight451.89 g/mol
Exact Mass451.11
IUPAC Namemethyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(F)c(Cl)c4)c23)cc1
InChIInChI=1S/C24H19ClFN3O3/c1-14(15-3-5-17(6-4-15)24(30)31-2)29-22-21-16(9-11-27-22)10-12-28-23(21)32-18-7-8-20(26)19(25)13-18/h3-14H,1-2H3,(H,27,29)/t14-/m0/s1
InChIKeyFDISTGDNAJLCAY-AWEZNQCLSA-N
XLogP6.17
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[8-(2-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888165
methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888106
methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 145013813
methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887981
methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 145013791
methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887970
2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 118888191
2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 118888176
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013892
4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013893
2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol
CID 118888152
4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
CID 118887997

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (CID 118888158) is methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(F)c(Cl)c4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The InChIKey is FDISTGDNAJLCAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19ClFN3O3/c1-14(15-3-5-17(6-4-15)24(30)31-2)29-22-21-16(9-11-27-22)10-12-28-23(21)32-18-7-8-20(26)19(25)13-18/h3-14H,1-2H3,(H,27,29)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate has a molecular weight of 451.89 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118888158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).