2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile

C30H30F2N4O4 — CID 134565797

About 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile

2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile (PubChem CID 134565797) has the molecular formula C30H30F2N4O4 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile
• PubChem CID: 134565797
• Molecular Formula: C30H30F2N4O4
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile
• SMILES: COc1cc(C(O)N(C)C)ccc1-c1cc2nccc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)c2o1
• InChI: InChI=1S/C30H30F2N4O4/c1-35(2)29(37)19-5-7-22(25(14-19)38-4)26-15-23-28(40-26)21(9-11-34-23)18-6-8-24(20(13-18)16-33)39-27-10-12-36(3)17-30(27,31)32/h5-9,11,13-15,27,29,37H,10,12,17H2,1-4H3
• InChIKey: KEUYEUBTHYBQAM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile?

The IUPAC name of 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile (CID 134565797) is 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile.

What is the SMILES notation for 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile?

The canonical SMILES for 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile is COc1cc(C(O)N(C)C)ccc1-c1cc2nccc(-c3ccc(OC4CCN(C)CC4(F)F)c(C#N)c3)c2o1.

What is the InChIKey of 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile?

The InChIKey is KEUYEUBTHYBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O4/c1-35(2)29(37)19-5-7-22(25(14-19)38-4)26-15-23-28(40-26)21(9-11-34-23)18-6-8-24(20(13-18)16-33)39-27-10-12-36(3)17-30(27,31)32/h5-9,11,13-15,27,29,37H,10,12,17H2,1-4H3.

What are the key properties of 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile?

2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile has a molecular weight of 548.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-5-[2-[4-[dimethylamino(hydroxy)methyl]-2-methoxyphenyl]furo[3,2-b]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 134565797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).