5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C89H85N13O9 — CID 157213782

About 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 157213782) has the molecular formula C89H85N13O9 and a molecular weight of 1480.74 g/mol. Its IUPAC name is 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 157213782
• Molecular Formula: C89H85N13O9
• Molecular Weight: 1480.74 g/mol
• Exact Mass: 1479.66
• IUPAC Name: 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CC(O)C1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C31H28N4O4.C31H32N4O3.C27H25N5O2/c32-18-22-15-20(1-3-29(22)38-24-6-11-36-12-7-24)28-17-26-27(35-28)5-10-34-31(26)21-2-4-30(23(16-21)19-33)39-25-8-13-37-14-9-25;32-21-24-19-23(5-8-30(24)38-26-10-16-36-17-11-26)31-27-20-29(34-28(27)9-12-33-31)22-3-6-25(7-4-22)37-18-15-35-13-1-2-14-35;28-15-20-13-19(3-6-26(20)32-16-22(33)17-32)27-23-14-25(30-24(23)7-8-29-27)18-1-4-21(5-2-18)31-9-11-34-12-10-31/h1-5,10,15-17,24-25,35H,6-9,11-14H2;3-9,12,19-20,26,34H,1-2,10-11,13-18H2;1-8,13-14,22,30,33H,9-12,16-17H2
• InChIKey: ASEKEPGQMYJQEC-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 284.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.74
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 157213782) is 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CC(O)C1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is ASEKEPGQMYJQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4.C31H32N4O3.C27H25N5O2/c32-18-22-15-20(1-3-29(22)38-24-6-11-36-12-7-24)28-17-26-27(35-28)5-10-34-31(26)21-2-4-30(23(16-21)19-33)39-25-8-13-37-14-9-25;32-21-24-19-23(5-8-30(24)38-26-10-16-36-17-11-26)31-27-20-29(34-28(27)9-12-33-31)22-3-6-25(7-4-22)37-18-15-35-13-1-2-14-35;28-15-20-13-19(3-6-26(20)32-16-22(33)17-32)27-23-14-25(30-24(23)7-8-29-27)18-1-4-21(5-2-18)31-9-11-34-12-10-31/h1-5,10,15-17,24-25,35H,6-9,11-14H2;3-9,12,19-20,26,34H,1-2,10-11,13-18H2;1-8,13-14,22,30,33H,9-12,16-17H2.

What are the key properties of 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1480.74 g/mol, XLogP of 15.34, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 157213782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).