methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate

C21H18FN3O2 — CID 53382824

IUPACmethyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(C)cc2)C(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C21H18FN3O2/c1-13-7-9-14(10-8-13)25-12-17(21(26)27-2)19(16(11-23)20(25)24)15-5-3-4-6-18(15)22/h3-10,12,19H,24H2,1-2H3
InChIKeyHWXZRUBXRFHVDE-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.49
Rot. Bonds3

About methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate

methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382824) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate
PubChem CID53382824
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Namemethyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(C)cc2)C(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C21H18FN3O2/c1-13-7-9-14(10-8-13)25-12-17(21(26)27-2)19(16(11-23)20(25)24)15-5-3-4-6-18(15)22/h3-10,12,19H,24H2,1-2H3
InChIKeyHWXZRUBXRFHVDE-UHFFFAOYSA-N
XLogP3.49
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate (CID 53382824) is methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc(C)cc2)C(N)=C(C#N)C1c1ccccc1F.
What is the InChIKey of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is HWXZRUBXRFHVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-13-7-9-14(10-8-13)25-12-17(21(26)27-2)19(16(11-23)20(25)24)15-5-3-4-6-18(15)22/h3-10,12,19H,24H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).