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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C87H82N14O8 — CID 159763669

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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 159763669) has the molecular formula C87H82N14O8 and a molecular weight of 1451.70 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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 159763669
• Molecular Formula: C87H82N14O8
• Molecular Weight: 1451.70 g/mol
• Exact Mass: 1450.64
• 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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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(-c4cccc(N5CCOCC5)c4)cc23)ccc1CN1CCOCC1
• InChI: InChI=1S/C31H28N4O4.C29H29N5O2.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;30-19-24-16-22(4-5-23(24)20-33-8-12-35-13-9-33)29-26-18-28(32-27(26)6-7-31-29)21-2-1-3-25(17-21)34-10-14-36-15-11-34;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;1-7,16-18,32H,8-15,20H2;1-8,13-14,22,30,33H,9-12,16-17H2
• InChIKey: NFFLJBTWMANGRM-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 279.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.70
LogP ≤ 5	13.98
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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 159763669) 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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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(-c4cccc(N5CCOCC5)c4)cc23)ccc1CN1CCOCC1.

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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is NFFLJBTWMANGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4.C29H29N5O2.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;30-19-24-16-22(4-5-23(24)20-33-8-12-35-13-9-33)29-26-18-28(32-27(26)6-7-31-29)21-2-1-3-25(17-21)34-10-14-36-15-11-34;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;1-7,16-18,32H,8-15,20H2;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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1451.70 g/mol, XLogP of 13.98, 15 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-(morpholin-4-ylmethyl)-5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 159763669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).