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

C22H20FN3O2 — CID 53382825

IUPACmethyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCCc1ccc(N2C=C(C(=O)OC)C(c3ccccc3F)C(C#N)=C2N)cc1
InChIInChI=1S/C22H20FN3O2/c1-3-14-8-10-15(11-9-14)26-13-18(22(27)28-2)20(17(12-24)21(26)25)16-6-4-5-7-19(16)23/h4-11,13,20H,3,25H2,1-2H3
InChIKeyFSDPAPVKEHTHDP-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.74
Rot. Bonds4

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

methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382825) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
PubChem CID53382825
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Namemethyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCCc1ccc(N2C=C(C(=O)OC)C(c3ccccc3F)C(C#N)=C2N)cc1
InChIInChI=1S/C22H20FN3O2/c1-3-14-8-10-15(11-9-14)26-13-18(22(27)28-2)20(17(12-24)21(26)25)16-6-4-5-7-19(16)23/h4-11,13,20H,3,25H2,1-2H3
InChIKeyFSDPAPVKEHTHDP-UHFFFAOYSA-N
XLogP3.74
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.74
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-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate (CID 53382825) is methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate is CCc1ccc(N2C=C(C(=O)OC)C(c3ccccc3F)C(C#N)=C2N)cc1.
What is the InChIKey of methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
The InChIKey is FSDPAPVKEHTHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-3-14-8-10-15(11-9-14)26-13-18(22(27)28-2)20(17(12-24)21(26)25)16-6-4-5-7-19(16)23/h4-11,13,20H,3,25H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.74, 4 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-1-(4-ethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).