dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C22H18FN3O4 — CID 164670992

IUPACdimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H18FN3O4/c1-29-21(27)18-17(13-6-4-3-5-7-13)16(12-24)20(25)26(19(18)22(28)30-2)15-10-8-14(23)9-11-15/h3-11,17H,25H2,1-2H3
InChIKeySYGKQYANEIXNBM-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.72
Rot. Bonds4

About dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 164670992) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID164670992
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Namedimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H18FN3O4/c1-29-21(27)18-17(13-6-4-3-5-7-13)16(12-24)20(25)26(19(18)22(28)30-2)15-10-8-14(23)9-11-15/h3-11,17H,25H2,1-2H3
InChIKeySYGKQYANEIXNBM-UHFFFAOYSA-N
XLogP2.72
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 53382807
methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate
CID 53382811
methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate
CID 53382814
methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate
CID 53382815
methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
CID 53382825
methyl 6-amino-5-cyano-1-(4-morpholin-4-ylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 53382829
methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate
CID 53382831
methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
CID 53382841
ethyl 5-acetyl-2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 9890829
Methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3724104
methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 53382824
Dimethyl 6-amino-5-cyano-1-(p-tolyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2,3-dicarboxylate
CID 129840401

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 164670992) is dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is SYGKQYANEIXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-29-21(27)18-17(13-6-4-3-5-7-13)16(12-24)20(25)26(19(18)22(28)30-2)15-10-8-14(23)9-11-15/h3-11,17H,25H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 407.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 164670992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).