2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C88H85FN14O9 — CID 161485582

About 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 161485582) has the molecular formula C88H85FN14O9 and a molecular weight of 1501.73 g/mol. Its IUPAC name is 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 161485582
• Molecular Formula: C88H85FN14O9
• Molecular Weight: 1501.73 g/mol
• Exact Mass: 1500.66
• IUPAC Name: 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CC(=O)N1CC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)cc1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CN)CC1
• InChI: InChI=1S/C31H32N6O3.C29H27N5O3.C28H26FN3O3/c32-19-23-17-22(3-6-29(23)40-25-8-11-37(12-9-25)30(38)20-33)26-7-10-34-31-27(26)18-28(35-31)21-1-4-24(5-2-21)36-13-15-39-16-14-36;1-19(35)34-17-24(18-34)37-28-7-4-21(14-22(28)16-30)25-8-9-31-29-26(25)15-27(32-29)20-2-5-23(6-3-20)33-10-12-36-13-11-33;1-28(2,33)20-6-3-17(4-7-20)24-14-22-26(23(29)16-31-27(22)32-24)18-5-8-25(19(13-18)15-30)35-21-9-11-34-12-10-21/h1-7,10,17-18,25H,8-9,11-16,20,33H2,(H,34,35);2-9,14-15,24H,10-13,17-18H2,1H3,(H,31,32);3-8,13-14,16,21,33H,9-12H2,1-2H3,(H,31,32)
• InChIKey: WEXWIAMJMTVEKB-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 306.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.73
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 161485582) is 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(=O)N1CC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)cc1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CN)CC1.

What is the InChIKey of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is WEXWIAMJMTVEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3.C29H27N5O3.C28H26FN3O3/c32-19-23-17-22(3-6-29(23)40-25-8-11-37(12-9-25)30(38)20-33)26-7-10-34-31-27(26)18-28(35-31)21-1-4-24(5-2-21)36-13-15-39-16-14-36;1-19(35)34-17-24(18-34)37-28-7-4-21(14-22(28)16-30)25-8-9-31-29-26(25)15-27(32-29)20-2-5-23(6-3-20)33-10-12-36-13-11-33;1-28(2,33)20-6-3-17(4-7-20)24-14-22-26(23(29)16-31-27(22)32-24)18-5-8-25(19(13-18)15-30)35-21-9-11-34-12-10-21/h1-7,10,17-18,25H,8-9,11-16,20,33H2,(H,34,35);2-9,14-15,24H,10-13,17-18H2,1H3,(H,31,32);3-8,13-14,16,21,33H,9-12H2,1-2H3,(H,31,32).

What are the key properties of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1501.73 g/mol, XLogP of 13.84, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 161485582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).