4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine

C24H32BrFN4O2 — CID 172599684

About 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine

4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine (PubChem CID 172599684) has the molecular formula C24H32BrFN4O2 and a molecular weight of 507.45 g/mol. Its IUPAC name is 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine.

Molecular Properties

• Compound Name: 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
• PubChem CID: 172599684
• Molecular Formula: C24H32BrFN4O2
• Molecular Weight: 507.45 g/mol
• Exact Mass: 506.17
• IUPAC Name: 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
• SMILES: C=C.C=C/C(=C\C)OCCN(C)F.N#Cc1cc2c(Br)c(NC3CCCCC3)ncc2o1
• InChI: InChI=1S/C14H14BrN3O.C8H14FNO.C2H4/c15-13-11-6-10(7-16)19-12(11)8-17-14(13)18-9-4-2-1-3-5-9;1-4-8(5-2)11-7-6-10(3)9;1-2/h6,8-9H,1-5H2,(H,17,18);4-5H,1,6-7H2,2-3H3;1-2H2/b;8-5+
• InChIKey: MDXTXDASDFPTAN-UKXMSUEASA-N
• XLogP: 6.92
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?

The IUPAC name of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine (CID 172599684) is 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine.

What is the SMILES notation for 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?

The canonical SMILES for 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine is C=C.C=C/C(=C\C)OCCN(C)F.N#Cc1cc2c(Br)c(NC3CCCCC3)ncc2o1.

What is the InChIKey of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?

The InChIKey is MDXTXDASDFPTAN-UKXMSUEASA-N. The full InChI is InChI=1S/C14H14BrN3O.C8H14FNO.C2H4/c15-13-11-6-10(7-16)19-12(11)8-17-14(13)18-9-4-2-1-3-5-9;1-4-8(5-2)11-7-6-10(3)9;1-2/h6,8-9H,1-5H2,(H,17,18);4-5H,1,6-7H2,2-3H3;1-2H2/b;8-5+;.

What are the key properties of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?

4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine has a molecular weight of 507.45 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;ethene;N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine is sourced from PubChem (CID 172599684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).