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

C22H20FN3O4 — CID 53382818

IUPACmethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)cc2)C(N)=C(C#N)C1c1cccc(OC)c1OC
InChIInChI=1S/C22H20FN3O4/c1-28-18-6-4-5-15(20(18)29-2)19-16(11-24)21(25)26(12-17(19)22(27)30-3)14-9-7-13(23)8-10-14/h4-10,12,19H,25H2,1-3H3
InChIKeyQYRWRBPUEJWMBA-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.20
Rot. Bonds5

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

methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382818) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate
PubChem CID53382818
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Namemethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)cc2)C(N)=C(C#N)C1c1cccc(OC)c1OC
InChIInChI=1S/C22H20FN3O4/c1-28-18-6-4-5-15(20(18)29-2)19-16(11-24)21(25)26(12-17(19)22(27)30-3)14-9-7-13(23)8-10-14/h4-10,12,19H,25H2,1-3H3
InChIKeyQYRWRBPUEJWMBA-UHFFFAOYSA-N
XLogP3.20
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate (CID 53382818) is methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc(F)cc2)C(N)=C(C#N)C1c1cccc(OC)c1OC.
What is the InChIKey of methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate?
The InChIKey is QYRWRBPUEJWMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-28-18-6-4-5-15(20(18)29-2)19-16(11-24)21(25)26(12-17(19)22(27)30-3)14-9-7-13(23)8-10-14/h4-10,12,19H,25H2,1-3H3.
What are the key properties of methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).