5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C30H32FN3O4 — CID 123673160

About 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 123673160) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 123673160
• Molecular Formula: C30H32FN3O4
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.24
• IUPAC Name: 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: C=C(C(F)=CC(=CC)CN(C)CCO)c1cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1
• InChI: InChI=1S/C30H32FN3O4/c1-4-21(19-34(3)11-12-35)15-26(31)20(2)29-17-27-30(38-29)25(7-10-33-27)22-5-6-28(23(16-22)18-32)37-24-8-13-36-14-9-24/h4-7,10,15-17,24,35H,2,8-9,11-14,19H2,1,3H3
• InChIKey: CAAYZEYJFQVVER-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 123673160) is 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is C=C(C(F)=CC(=CC)CN(C)CCO)c1cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.

What is the InChIKey of 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is CAAYZEYJFQVVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-4-21(19-34(3)11-12-35)15-26(31)20(2)29-17-27-30(38-29)25(7-10-33-27)22-5-6-28(23(16-22)18-32)37-24-8-13-36-14-9-24/h4-7,10,15-17,24,35H,2,8-9,11-14,19H2,1,3H3.

What are the key properties of 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 517.60 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]hepta-1,3,5-trien-2-yl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 123673160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).