2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C25H16FN3O4 — CID 142491863

About 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491863) has the molecular formula C25H16FN3O4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 142491863
• Molecular Formula: C25H16FN3O4
• Molecular Weight: 441.42 g/mol
• Exact Mass: 441.11
• IUPAC Name: 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1ccc2c3c(c(=O)oc2c1)C(c1ccc(-c2cccnc2)cc1F)C(C#N)=C(N)O3
• InChI: InChI=1S/C25H16FN3O4/c1-31-15-5-7-17-20(10-15)32-25(30)22-21(18(11-27)24(28)33-23(17)22)16-6-4-13(9-19(16)26)14-3-2-8-29-12-14/h2-10,12,21H,28H2,1H3
• InChIKey: GTLFXLYYTCKLQU-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.42
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491863) is 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc2c3c(c(=O)oc2c1)C(c1ccc(-c2cccnc2)cc1F)C(C#N)=C(N)O3.

What is the InChIKey of 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is GTLFXLYYTCKLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O4/c1-31-15-5-7-17-20(10-15)32-25(30)22-21(18(11-27)24(28)33-23(17)22)16-6-4-13(9-19(16)26)14-3-2-8-29-12-14/h2-10,12,21H,28H2,1H3.

What are the key properties of 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 441.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(2-fluoro-4-pyridin-3-ylphenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).