ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate

C18H21ClFN3O2 — CID 142173588

IUPACethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(F)cc2Cl)/C(=C/N)C(N)=N1
InChIInChI=1S/C18H21ClFN3O2/c1-3-5-14-16(18(24)25-4-2)15(12(9-21)17(22)23-14)11-7-6-10(20)8-13(11)19/h6-9,15H,3-5,21H2,1-2H3,(H2,22,23)/b12-9-
InChIKeyKGISBXJGEISTEF-XFXZXTDPSA-N
MW365.84 g/mol
LogP3.39
Rot. Bonds5

About ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate (PubChem CID 142173588) has the molecular formula C18H21ClFN3O2 and a molecular weight of 365.84 g/mol. Its IUPAC name is ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
PubChem CID142173588
Molecular FormulaC18H21ClFN3O2
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Nameethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(F)cc2Cl)/C(=C/N)C(N)=N1
InChIInChI=1S/C18H21ClFN3O2/c1-3-5-14-16(18(24)25-4-2)15(12(9-21)17(22)23-14)11-7-6-10(20)8-13(11)19/h6-9,15H,3-5,21H2,1-2H3,(H2,22,23)/b12-9-
InChIKeyKGISBXJGEISTEF-XFXZXTDPSA-N
XLogP3.39
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142159656
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2,5-dimethoxyphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173483
ethyl (5Z)-6-amino-4-(2-chlorophenyl)-5-(phenylmethoxycarbonylaminomethylidene)-2-propyl-4H-pyridine-3-carboxylate
CID 142173532
[[(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
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176565630
1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane
CID 142159711
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043637
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate (CID 142173588) is ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(F)cc2Cl)/C(=C/N)C(N)=N1.
What is the InChIKey of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate?
The InChIKey is KGISBXJGEISTEF-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H21ClFN3O2/c1-3-5-14-16(18(24)25-4-2)15(12(9-21)17(22)23-14)11-7-6-10(20)8-13(11)19/h6-9,15H,3-5,21H2,1-2H3,(H2,22,23)/b12-9-.
What are the key properties of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate?
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate has a molecular weight of 365.84 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 142173588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).