5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C31H30FN3O5 — CID 123686807

About 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 123686807) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 123686807
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3cc(-c4ccc(C(O)N5CCC(O)CC5)cc4F)oc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C31H30FN3O5/c32-26-16-20(31(37)35-11-6-22(36)7-12-35)1-3-25(26)29-17-27-30(40-29)24(5-10-34-27)19-2-4-28(21(15-19)18-33)39-23-8-13-38-14-9-23/h1-5,10,15-17,22-23,31,36-37H,6-9,11-14H2
• InChIKey: VPFGPGOUBZQGSJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 123686807) is 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

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

The canonical SMILES for 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3cc(-c4ccc(C(O)N5CCC(O)CC5)cc4F)oc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is VPFGPGOUBZQGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c32-26-16-20(31(37)35-11-6-22(36)7-12-35)1-3-25(26)29-17-27-30(40-29)24(5-10-34-27)19-2-4-28(21(15-19)18-33)39-23-8-13-38-14-9-23/h1-5,10,15-17,22-23,31,36-37H,6-9,11-14H2.

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

5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 543.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-fluoro-4-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 123686807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).