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

C24H24FN3O2 — CID 53382841

IUPACmethyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(C(C)(C)C)cc2)C(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C24H24FN3O2/c1-24(2,3)15-9-11-16(12-10-15)28-14-19(23(29)30-4)21(18(13-26)22(28)27)17-7-5-6-8-20(17)25/h5-12,14,21H,27H2,1-4H3
InChIKeyGTVXSUNEZNPZSF-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.48
Rot. Bonds3

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

methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382841) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
PubChem CID53382841
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Namemethyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(C(C)(C)C)cc2)C(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C24H24FN3O2/c1-24(2,3)15-9-11-16(12-10-15)28-14-19(23(29)30-4)21(18(13-26)22(28)27)17-7-5-6-8-20(17)25/h5-12,14,21H,27H2,1-4H3
InChIKeyGTVXSUNEZNPZSF-UHFFFAOYSA-N
XLogP4.48
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate (CID 53382841) is methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc(C(C)(C)C)cc2)C(N)=C(C#N)C1c1ccccc1F.
What is the InChIKey of methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
The InChIKey is GTVXSUNEZNPZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-24(2,3)15-9-11-16(12-10-15)28-14-19(23(29)30-4)21(18(13-26)22(28)27)17-7-5-6-8-20(17)25/h5-12,14,21H,27H2,1-4H3.
What are the key properties of methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1-(4-tert-butylphenyl)-5-cyano-4-(2-fluorophenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).