methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate

C24H23FN4O3 — CID 53382831

IUPACmethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(N3CCOCC3)cc2)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C24H23FN4O3/c1-31-24(30)21-15-29(19-7-5-18(6-8-19)28-9-11-32-12-10-28)23(27)20(14-26)22(21)16-3-2-4-17(25)13-16/h2-8,13,15,22H,9-12,27H2,1H3
InChIKeyXNWGMKSCKXPBKH-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.02
Rot. Bonds4

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

methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382831) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate
PubChem CID53382831
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Namemethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(N3CCOCC3)cc2)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C24H23FN4O3/c1-31-24(30)21-15-29(19-7-5-18(6-8-19)28-9-11-32-12-10-28)23(27)20(14-26)22(21)16-3-2-4-17(25)13-16/h2-8,13,15,22H,9-12,27H2,1H3
InChIKeyXNWGMKSCKXPBKH-UHFFFAOYSA-N
XLogP3.02
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate (CID 53382831) is methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc(N3CCOCC3)cc2)C(N)=C(C#N)C1c1cccc(F)c1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is XNWGMKSCKXPBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-31-24(30)21-15-29(19-7-5-18(6-8-19)28-9-11-32-12-10-28)23(27)20(14-26)22(21)16-3-2-4-17(25)13-16/h2-8,13,15,22H,9-12,27H2,1H3.
What are the key properties of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 3.02, 4 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-(3-fluorophenyl)-1-(4-morpholin-4-ylphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).