2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C27H20FN3O3 — CID 142491731

About 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491731) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 142491731
• Molecular Formula: C27H20FN3O3
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: CCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cnc(F)c(C)c2)cc1
• InChI: InChI=1S/C27H20FN3O3/c1-3-15-4-9-21-19(11-15)24-23(27(32)33-21)22(20(12-29)26(30)34-24)17-7-5-16(6-8-17)18-10-14(2)25(28)31-13-18/h4-11,13,22H,3,30H2,1-2H3
• InChIKey: PGBRQEVWNUKSMF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491731) is 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cnc(F)c(C)c2)cc1.

What is the InChIKey of 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is PGBRQEVWNUKSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c1-3-15-4-9-21-19(11-15)24-23(27(32)33-21)22(20(12-29)26(30)34-24)17-7-5-16(6-8-17)18-10-14(2)25(28)31-13-18/h4-11,13,22H,3,30H2,1-2H3.

What are the key properties of 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 453.47 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-ethyl-4-[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).