methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate

C44H47F3N6O4 — CID 159455523

IUPACmethyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3c2N(Cc2ccc(C(F)(F)F)cc2)CCC3)cc1.COC(=O)c1ccc([C@H](C)Nc2nccc3c2NCCC3)cc1
InChIInChI=1S/C26H26F3N3O2.C18H21N3O2/c1-17(19-7-9-21(10-8-19)25(33)34-2)31-24-23-20(13-14-30-24)4-3-15-32(23)16-18-5-11-22(12-6-18)26(27,28)29;1-12(13-5-7-15(8-6-13)18(22)23-2)21-17-16-14(9-11-20-17)4-3-10-19-16/h5-14,17H,3-4,15-16H2,1-2H3,(H,30,31);5-9,11-12,19H,3-4,10H2,1-2H3,(H,20,21)/t17-;12-/m00/s1
InChIKeyLTXPKUYFLBCSFC-XVVSVBONSA-N
MW780.89 g/mol
LogP9.41
Rot. Bonds10

About methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate (PubChem CID 159455523) has the molecular formula C44H47F3N6O4 and a molecular weight of 780.89 g/mol. Its IUPAC name is methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate
PubChem CID159455523
Molecular FormulaC44H47F3N6O4
Molecular Weight780.89 g/mol
Exact Mass780.36
IUPAC Namemethyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3c2N(Cc2ccc(C(F)(F)F)cc2)CCC3)cc1.COC(=O)c1ccc([C@H](C)Nc2nccc3c2NCCC3)cc1
InChIInChI=1S/C26H26F3N3O2.C18H21N3O2/c1-17(19-7-9-21(10-8-19)25(33)34-2)31-24-23-20(13-14-30-24)4-3-15-32(23)16-18-5-11-22(12-6-18)26(27,28)29;1-12(13-5-7-15(8-6-13)18(22)23-2)21-17-16-14(9-11-20-17)4-3-10-19-16/h5-14,17H,3-4,15-16H2,1-2H3,(H,30,31);5-9,11-12,19H,3-4,10H2,1-2H3,(H,20,21)/t17-;12-/m00/s1
InChIKeyLTXPKUYFLBCSFC-XVVSVBONSA-N
XLogP9.41
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate 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

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673
Methyl 2-[4-[[[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411080
Methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411134
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-3-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411138
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411245
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411252
Methyl 2-[4-[[[5-(4-cyclohexylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411442
methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate
CID 71454501
Methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 71456247
Methyl 3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylate
CID 53318249
methyl 4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoate
CID 44453955

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate (CID 159455523) is methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3c2N(Cc2ccc(C(F)(F)F)cc2)CCC3)cc1.COC(=O)c1ccc([C@H](C)Nc2nccc3c2NCCC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate?
The InChIKey is LTXPKUYFLBCSFC-XVVSVBONSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C18H21N3O2/c1-17(19-7-9-21(10-8-19)25(33)34-2)31-24-23-20(13-14-30-24)4-3-15-32(23)16-18-5-11-22(12-6-18)26(27,28)29;1-12(13-5-7-15(8-6-13)18(22)23-2)21-17-16-14(9-11-20-17)4-3-10-19-16/h5-14,17H,3-4,15-16H2,1-2H3,(H,30,31);5-9,11-12,19H,3-4,10H2,1-2H3,(H,20,21)/t17-;12-/m00/s1.
What are the key properties of methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate has a molecular weight of 780.89 g/mol, XLogP of 9.41, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-(1,2,3,4-tetrahydro-1,7-naphthyridin-8-ylamino)ethyl]benzoate;methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]benzoate is sourced from PubChem (CID 159455523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).