[[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate

C38H44ClF3N6O6 — CID 142159702

IUPAC[[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCN/C=C2\C(N)=NC(CCC)=C(C(=O)OCC)C2c2cccc(OC)c2OC)C(c2cccc(C(F)(F)F)c2Cl)/C(=C/N)C(N)=N1
InChIInChI=1S/C38H44ClF3N6O6/c1-6-11-25-30(28(22(17-43)34(44)47-25)20-13-9-15-24(32(20)39)38(40,41)42)37(50)54-19-46-18-23-29(21-14-10-16-27(51-4)33(21)52-5)31(36(49)53-8-3)26(12-7-2)48-35(23)45/h9-10,13-18,28-29,46H,6-8,11-12,19,43H2,1-5H3,(H2,44,47)(H2,45,48)/b22-17-,23-18-
InChIKeyWDBIEZXIEUWJFE-JUKYZOBSSA-N
MW773.25 g/mol
LogP6.47
Rot. Bonds14

About [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate

[[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate (PubChem CID 142159702) has the molecular formula C38H44ClF3N6O6 and a molecular weight of 773.25 g/mol. Its IUPAC name is [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate
PubChem CID142159702
Molecular FormulaC38H44ClF3N6O6
Molecular Weight773.25 g/mol
Exact Mass772.30
IUPAC Name[[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCN/C=C2\C(N)=NC(CCC)=C(C(=O)OCC)C2c2cccc(OC)c2OC)C(c2cccc(C(F)(F)F)c2Cl)/C(=C/N)C(N)=N1
InChIInChI=1S/C38H44ClF3N6O6/c1-6-11-25-30(28(22(17-43)34(44)47-25)20-13-9-15-24(32(20)39)38(40,41)42)37(50)54-19-46-18-23-29(21-14-10-16-27(51-4)33(21)52-5)31(36(49)53-8-3)26(12-7-2)48-35(23)45/h9-10,13-18,28-29,46H,6-8,11-12,19,43H2,1-5H3,(H2,44,47)(H2,45,48)/b22-17-,23-18-
InChIKeyWDBIEZXIEUWJFE-JUKYZOBSSA-N
XLogP6.47
TPSA185.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.25
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173588
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2,5-dimethoxyphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173483
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142159656
ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate
CID 142173532
[[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173569
1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane
CID 142159711
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690519
ethyl 5-(2,3-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66205916
ethyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846790
diethyl 4-(2,3-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 2233368
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319

Frequently Asked Questions

What is the IUPAC name of [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate?
The IUPAC name of [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate (CID 142159702) is [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate?
The canonical SMILES for [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate is CCCC1=C(C(=O)OCN/C=C2\C(N)=NC(CCC)=C(C(=O)OCC)C2c2cccc(OC)c2OC)C(c2cccc(C(F)(F)F)c2Cl)/C(=C/N)C(N)=N1.
What is the InChIKey of [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate?
The InChIKey is WDBIEZXIEUWJFE-JUKYZOBSSA-N. The full InChI is InChI=1S/C38H44ClF3N6O6/c1-6-11-25-30(28(22(17-43)34(44)47-25)20-13-9-15-24(32(20)39)38(40,41)42)37(50)54-19-46-18-23-29(21-14-10-16-27(51-4)33(21)52-5)31(36(49)53-8-3)26(12-7-2)48-35(23)45/h9-10,13-18,28-29,46H,6-8,11-12,19,43H2,1-5H3,(H2,44,47)(H2,45,48)/b22-17-,23-18-.
What are the key properties of [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate?
[[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate has a molecular weight of 773.25 g/mol, XLogP of 6.47, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-[2-amino-4-(2,3-dimethoxyphenyl)-5-ethoxycarbonyl-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-(aminomethylidene)-4-[2-chloro-3-(trifluoromethyl)phenyl]-2-propyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 142159702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).