4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

C54H46ClF4N7O7 — CID 137152845

About 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137152845) has the molecular formula C54H46ClF4N7O7 and a molecular weight of 1016.45 g/mol. Its IUPAC name is 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137152845
• Molecular Formula: C54H46ClF4N7O7
• Molecular Weight: 1016.45 g/mol
• Exact Mass: 1015.31
• IUPAC Name: 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
• SMILES: COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(O)C(COc6ccc(Cn7cc8nc(-c9c(F)cccc9F)cc(Cl)c8c7O)c(OC)c6)C5)cn4)c3c2O)c(OC)c1
• InChI: InChI=1S/C54H46ClF4N7O7/c1-70-33-13-10-29(46(18-33)71-2)24-66-27-44-52(54(66)69)42(21-41(62-44)51-38(58)8-5-9-39(51)59)63-48-15-12-32(22-60-48)64-17-16-45(67)31(25-64)28-73-34-14-11-30(47(19-34)72-3)23-65-26-43-49(53(65)68)35(55)20-40(61-43)50-36(56)6-4-7-37(50)57/h4-15,18-22,26-27,31,45,67-69H,16-17,23-25,28H2,1-3H3,(H,60,63)
• InChIKey: SOOPKNODDNWRNN-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 161.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.45
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137152845) is 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

What is the SMILES notation for 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?

The canonical SMILES for 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCC(O)C(COc6ccc(Cn7cc8nc(-c9c(F)cccc9F)cc(Cl)c8c7O)c(OC)c6)C5)cn4)c3c2O)c(OC)c1.

What is the InChIKey of 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?

The InChIKey is SOOPKNODDNWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46ClF4N7O7/c1-70-33-13-10-29(46(18-33)71-2)24-66-27-44-52(54(66)69)42(21-41(62-44)51-38(58)8-5-9-39(51)59)63-48-15-12-32(22-60-48)64-17-16-45(67)31(25-64)28-73-34-14-11-30(47(19-34)72-3)23-65-26-43-49(53(65)68)35(55)20-40(61-43)50-36(56)6-4-7-37(50)57/h4-15,18-22,26-27,31,45,67-69H,16-17,23-25,28H2,1-3H3,(H,60,63).

What are the key properties of 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?

4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 1016.45 g/mol, XLogP of 10.87, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[[4-[[4-chloro-2-(2,6-difluorophenyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137152845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).