dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C24H20F3N3O4 — CID 58922409

IUPACdimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OC)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H20F3N3O4/c1-13-18(22(31)33-2)19(15-9-7-14(12-28)8-10-15)20(23(32)34-3)21(29)30(13)17-6-4-5-16(11-17)24(25,26)27/h4-11,19H,29H2,1-3H3
InChIKeyPGYUFAJLMRSIRR-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.97
Rot. Bonds4

About dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 58922409) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID58922409
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Namedimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OC)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H20F3N3O4/c1-13-18(22(31)33-2)19(15-9-7-14(12-28)8-10-15)20(23(32)34-3)21(29)30(13)17-6-4-5-16(11-17)24(25,26)27/h4-11,19H,29H2,1-3H3
InChIKeyPGYUFAJLMRSIRR-UHFFFAOYSA-N
XLogP3.97
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 58922409) is dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C(=O)OC)C1c1ccc(C#N)cc1.
What is the InChIKey of dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PGYUFAJLMRSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-13-18(22(31)33-2)19(15-9-7-14(12-28)8-10-15)20(23(32)34-3)21(29)30(13)17-6-4-5-16(11-17)24(25,26)27/h4-11,19H,29H2,1-3H3.
What are the key properties of dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 471.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 58922409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).