tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate

C27H25F2N3O3 — CID 6298834

About tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate

tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate (PubChem CID 6298834) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate
• PubChem CID: 6298834
• Molecular Formula: C27H25F2N3O3
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.19
• IUPAC Name: tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2=C(OC(N)=C(C#N)C2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H25F2N3O3/c1-27(2,3)35-26(33)32-14-18(12-16-4-8-19(28)9-5-16)24-22(15-32)23(21(13-30)25(31)34-24)17-6-10-20(29)11-7-17/h4-12,23H,14-15,31H2,1-3H3/b18-12+
• InChIKey: VUJSRXXMQBBATQ-LDADJPATSA-N
• XLogP: 5.36
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate (CID 6298834) is tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC2=C(OC(N)=C(C#N)C2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1.

What is the InChIKey of tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate?

The InChIKey is VUJSRXXMQBBATQ-LDADJPATSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-27(2,3)35-26(33)32-14-18(12-16-4-8-19(28)9-5-16)24-22(15-32)23(21(13-30)25(31)34-24)17-6-10-20(29)11-7-17/h4-12,23H,14-15,31H2,1-3H3/b18-12+.

What are the key properties of tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate?

tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8E)-2-amino-3-cyano-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 6298834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).