5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate

C90H85F3N14O12 — CID 161003280

About 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate

5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate (PubChem CID 161003280) has the molecular formula C90H85F3N14O12 and a molecular weight of 1611.75 g/mol. Its IUPAC name is 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate.

Molecular Properties

• Compound Name: 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate
• PubChem CID: 161003280
• Molecular Formula: C90H85F3N14O12
• Molecular Weight: 1611.75 g/mol
• Exact Mass: 1610.64
• IUPAC Name: 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)ccc1N1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ncc1OC1CCN(C(=O)CO)CC1(F)F
• InChI: InChI=1S/C33H33F2N7O4.C30H29FN4O4.C27H23N3O4/c34-33(35)20-42(31(44)17-43)8-6-30(33)46-29-16-38-28(13-22(29)15-36)25-5-7-37-32-26(25)14-27(39-32)21-1-3-23(4-2-21)40-9-11-41(12-10-40)24-18-45-19-24;1-36-28-15-19(2-4-26(28)35-8-12-38-13-9-35)25-16-23-29(24(31)18-33-30(23)34-25)20-3-5-27(21(14-20)17-32)39-22-6-10-37-11-7-22;1-32-27(31)18-4-2-17(3-5-18)24-15-23-22(8-11-29-26(23)30-24)19-6-7-25(20(14-19)16-28)34-21-9-12-33-13-10-21/h1-5,7,13-14,16,24,30,43H,6,8-12,17-20H2,(H,37,39);2-5,14-16,18,22H,6-13H2,1H3,(H,33,34);2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,29,30)
• InChIKey: TWEAXCMZFYRQGQ-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 320.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.75
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate?

The IUPAC name of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate (CID 161003280) is 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate.

What is the SMILES notation for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate?

The canonical SMILES for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate is COC(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)ccc1N1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ncc1OC1CCN(C(=O)CO)CC1(F)F.

What is the InChIKey of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate?

The InChIKey is TWEAXCMZFYRQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O4.C30H29FN4O4.C27H23N3O4/c34-33(35)20-42(31(44)17-43)8-6-30(33)46-29-16-38-28(13-22(29)15-36)25-5-7-37-32-26(25)14-27(39-32)21-1-3-23(4-2-21)40-9-11-41(12-10-40)24-18-45-19-24;1-36-28-15-19(2-4-26(28)35-8-12-38-13-9-35)25-16-23-29(24(31)18-33-30(23)34-25)20-3-5-27(21(14-20)17-32)39-22-6-10-37-11-7-22;1-32-27(31)18-4-2-17(3-5-18)24-15-23-22(8-11-29-26(23)30-24)19-6-7-25(20(14-19)16-28)34-21-9-12-33-13-10-21/h1-5,7,13-14,16,24,30,43H,6,8-12,17-20H2,(H,37,39);2-5,14-16,18,22H,6-13H2,1H3,(H,33,34);2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,29,30).

What are the key properties of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate?

5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate has a molecular weight of 1611.75 g/mol, XLogP of 13.72, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]benzoate is sourced from PubChem (CID 161003280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).