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

C23H22FN3O2 — CID 53382814

IUPACmethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2c(C)cc(C)cc2C)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C23H22FN3O2/c1-13-8-14(2)21(15(3)9-13)27-12-19(23(28)29-4)20(18(11-25)22(27)26)16-6-5-7-17(24)10-16/h5-10,12,20H,26H2,1-4H3
InChIKeyJMOZXIFTTPHGEH-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.11
Rot. Bonds3

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

methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382814) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate
PubChem CID53382814
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Namemethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2c(C)cc(C)cc2C)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C23H22FN3O2/c1-13-8-14(2)21(15(3)9-13)27-12-19(23(28)29-4)20(18(11-25)22(27)26)16-6-5-7-17(24)10-16/h5-10,12,20H,26H2,1-4H3
InChIKeyJMOZXIFTTPHGEH-UHFFFAOYSA-N
XLogP4.11
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.11
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-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate (CID 53382814) is methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2c(C)cc(C)cc2C)C(N)=C(C#N)C1c1cccc(F)c1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is JMOZXIFTTPHGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-13-8-14(2)21(15(3)9-13)27-12-19(23(28)29-4)20(18(11-25)22(27)26)16-6-5-7-17(24)10-16/h5-10,12,20H,26H2,1-4H3.
What are the key properties of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 4.11, 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-(3-fluorophenyl)-1-(2,4,6-trimethylphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).