5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C29H27ClFN3O5 — CID 139538389

About 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 139538389) has the molecular formula C29H27ClFN3O5 and a molecular weight of 552.00 g/mol. Its IUPAC name is 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 139538389
• Molecular Formula: C29H27ClFN3O5
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.16
• IUPAC Name: 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN(CCO)C(O)c1ccc(-c2cc3ncc(Cl)c(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1
• InChI: InChI=1S/C29H27ClFN3O5/c1-34(8-9-35)29(36)18-2-4-21(23(31)13-18)26-14-24-28(39-26)27(22(30)16-33-24)17-3-5-25(19(12-17)15-32)38-20-6-10-37-11-7-20/h2-5,12-14,16,20,29,35-36H,6-11H2,1H3
• InChIKey: KMNLZZIQQOSPCD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 139538389) is 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is CN(CCO)C(O)c1ccc(-c2cc3ncc(Cl)c(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.

What is the InChIKey of 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is KMNLZZIQQOSPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O5/c1-34(8-9-35)29(36)18-2-4-21(23(31)13-18)26-14-24-28(39-26)27(22(30)16-33-24)17-3-5-25(19(12-17)15-32)38-20-6-10-37-11-7-20/h2-5,12-14,16,20,29,35-36H,6-11H2,1H3.

What are the key properties of 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 552.00 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-2-[2-fluoro-4-[hydroxy-[2-hydroxyethyl(methyl)amino]methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 139538389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).