dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C26H26FN3O6 — CID 168643978

About dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643978) has the molecular formula C26H26FN3O6 and a molecular weight of 495.51 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643978
• Molecular Formula: C26H26FN3O6
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.18
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COCCCOc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1F
• InChI: InChI=1S/C26H26FN3O6/c1-33-12-7-13-36-20-11-10-17(14-19(20)27)30-23(26(32)35-3)22(25(31)34-2)21(18(15-28)24(30)29)16-8-5-4-6-9-16/h4-6,8-11,14,21H,7,12-13,29H2,1-3H3
• InChIKey: GDSVIYXEKOBCPG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 124.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643978) is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COCCCOc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1F.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is GDSVIYXEKOBCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6/c1-33-12-7-13-36-20-11-10-17(14-19(20)27)30-23(26(32)35-3)22(25(31)34-2)21(18(15-28)24(30)29)16-8-5-4-6-9-16/h4-6,8-11,14,21H,7,12-13,29H2,1-3H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 495.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).