3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile

C27H20F2N4O2 — CID 131992852

About 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile

3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile (PubChem CID 131992852) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
• PubChem CID: 131992852
• Molecular Formula: C27H20F2N4O2
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.16
• IUPAC Name: 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
• SMILES: Cc1cc(-c2ccc(CN3Cc4ccnc(Oc5c(F)cc(C#N)cc5F)c4C3O)cc2)ccn1
• InChI: InChI=1S/C27H20F2N4O2/c1-16-10-20(6-8-31-16)19-4-2-17(3-5-19)14-33-15-21-7-9-32-26(24(21)27(33)34)35-25-22(28)11-18(13-30)12-23(25)29/h2-12,27,34H,14-15H2,1H3
• InChIKey: TXHJNLPRHJRNPL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 82.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?

The IUPAC name of 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile (CID 131992852) is 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile.

What is the SMILES notation for 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?

The canonical SMILES for 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile is Cc1cc(-c2ccc(CN3Cc4ccnc(Oc5c(F)cc(C#N)cc5F)c4C3O)cc2)ccn1.

What is the InChIKey of 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?

The InChIKey is TXHJNLPRHJRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c1-16-10-20(6-8-31-16)19-4-2-17(3-5-19)14-33-15-21-7-9-32-26(24(21)27(33)34)35-25-22(28)11-18(13-30)12-23(25)29/h2-12,27,34H,14-15H2,1H3.

What are the key properties of 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile?

3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile has a molecular weight of 470.48 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[[3-hydroxy-2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 131992852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).