dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C27H24FN5O4 — CID 168643670

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

dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643670) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643670
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: CCc1nccn1-c1ccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)cc1F
• InChI: InChI=1S/C27H24FN5O4/c1-4-21-31-12-13-32(21)20-11-10-17(14-19(20)28)33-24(27(35)37-3)23(26(34)36-2)22(18(15-29)25(33)30)16-8-6-5-7-9-16/h5-14,22H,4,30H2,1-3H3
• InChIKey: JMBRYMMLHOKXPD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 123.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643670) is dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

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

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCc1nccn1-c1ccc(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-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is JMBRYMMLHOKXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-4-21-31-12-13-32(21)20-11-10-17(14-19(20)28)33-24(27(35)37-3)23(26(34)36-2)22(18(15-29)25(33)30)16-8-6-5-7-9-16/h5-14,22H,4,30H2,1-3H3.

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

dimethyl 6-amino-5-cyano-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 501.52 g/mol, XLogP of 3.47, 6 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-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).