5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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

C92H87F3N12O12 — CID 160750372

About 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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 160750372) has the molecular formula C92H87F3N12O12 and a molecular weight of 1609.77 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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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: 160750372
• Molecular Formula: C92H87F3N12O12
• Molecular Weight: 1609.77 g/mol
• Exact Mass: 1608.65
• 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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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)ccc3[nH]2)ccc1N1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ncc1OC1CCN(C(=O)CO)CC1(F)F
• InChI: InChI=1S/C34H34F2N6O4.C31H30FN3O4.C27H23N3O4/c35-34(36)21-42(33(44)18-43)9-8-32(34)46-31-17-38-30(14-23(31)16-37)26-2-1-3-28-27(26)15-29(39-28)22-4-6-24(7-5-22)40-10-12-41(13-11-40)25-19-45-20-25;1-36-30-17-20(2-6-28(30)35-10-14-38-15-11-35)27-18-24-26(34-27)5-4-25(32)31(24)21-3-7-29(22(16-21)19-33)39-23-8-12-37-13-9-23;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/h1-7,14-15,17,25,32,39,43H,8-13,18-21H2;2-7,16-18,23,34H,8-15H2,1H3;2-8,11,14-15,21H,9-10,12-13H2,1H3,(H,29,30)
• InChIKey: RWSUASKYVJHWAH-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 294.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.77
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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 160750372) is 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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)ccc3[nH]2)ccc1N1CCOCC1.N#Cc1cc(-c2cccc3[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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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 RWSUASKYVJHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O4.C31H30FN3O4.C27H23N3O4/c35-34(36)21-42(33(44)18-43)9-8-32(34)46-31-17-38-30(14-23(31)16-37)26-2-1-3-28-27(26)15-29(39-28)22-4-6-24(7-5-22)40-10-12-41(13-11-40)25-19-45-20-25;1-36-30-17-20(2-6-28(30)35-10-14-38-15-11-35)27-18-24-26(34-27)5-4-25(32)31(24)21-3-7-29(22(16-21)19-33)39-23-8-12-37-13-9-23;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/h1-7,14-15,17,25,32,39,43H,8-13,18-21H2;2-7,16-18,23,34H,8-15H2,1H3;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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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 1609.77 g/mol, XLogP of 14.93, 18 rotatable bonds, 4 hydrogen bond donors, and 20 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-indol-4-yl]pyridine-4-carbonitrile;5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-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 160750372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).