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

C21H18FN3O3 — CID 53382823

IUPACmethyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C21H18FN3O3/c1-27-14-9-7-13(8-10-14)25-12-17(21(26)28-2)19(16(11-23)20(25)24)15-5-3-4-6-18(15)22/h3-10,12,19H,24H2,1-2H3
InChIKeyPTUJVSBMBRCHRD-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.19
Rot. Bonds4

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

methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382823) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate
PubChem CID53382823
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Namemethyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C21H18FN3O3/c1-27-14-9-7-13(8-10-14)25-12-17(21(26)28-2)19(16(11-23)20(25)24)15-5-3-4-6-18(15)22/h3-10,12,19H,24H2,1-2H3
InChIKeyPTUJVSBMBRCHRD-UHFFFAOYSA-N
XLogP3.19
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate (CID 53382823) is methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccccc1F.
What is the InChIKey of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is PTUJVSBMBRCHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-27-14-9-7-13(8-10-14)25-12-17(21(26)28-2)19(16(11-23)20(25)24)15-5-3-4-6-18(15)22/h3-10,12,19H,24H2,1-2H3.
What are the key properties of methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).