1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol

C48H54Cl2FN11O5 — CID 87462720

About 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol

1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol (PubChem CID 87462720) has the molecular formula C48H54Cl2FN11O5 and a molecular weight of 954.94 g/mol. Its IUPAC name is 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol
• PubChem CID: 87462720
• Molecular Formula: C48H54Cl2FN11O5
• Molecular Weight: 954.94 g/mol
• Exact Mass: 953.37
• IUPAC Name: 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol
• SMILES: COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2CCN1CCC(CNC2CN(CCCn3cc(-c4cc5c(Cl)c(F)cnc5[nH]4)c4nc(OC)c(OC)cc43)CCC2O)CC1
• InChI: InChI=1S/C48H54Cl2FN11O5/c1-64-40-20-37-43(57-47(40)66-3)30(35-19-29-42(50)33(51)23-54-46(29)56-35)24-61(37)12-5-11-60-15-9-39(63)36(26-60)53-22-27-7-13-59(14-8-27)16-17-62-25-31(34-18-28-32(49)6-10-52-45(28)55-34)44-38(62)21-41(65-2)48(58-44)67-4/h6,10,18-21,23-25,27,36,39,53,63H,5,7-9,11-17,22,26H2,1-4H3,(H,52,55)(H,54,56)
• InChIKey: OSGJTBCCJQLEQZ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 168.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.94
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol?

The IUPAC name of 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol (CID 87462720) is 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol.

What is the SMILES notation for 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol?

The canonical SMILES for 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol is COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2CCN1CCC(CNC2CN(CCCn3cc(-c4cc5c(Cl)c(F)cnc5[nH]4)c4nc(OC)c(OC)cc43)CCC2O)CC1.

What is the InChIKey of 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol?

The InChIKey is OSGJTBCCJQLEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54Cl2FN11O5/c1-64-40-20-37-43(57-47(40)66-3)30(35-19-29-42(50)33(51)23-54-46(29)56-35)24-61(37)12-5-11-60-15-9-39(63)36(26-60)53-22-27-7-13-59(14-8-27)16-17-62-25-31(34-18-28-32(49)6-10-52-45(28)55-34)44-38(62)21-41(65-2)48(58-44)67-4/h6,10,18-21,23-25,27,36,39,53,63H,5,7-9,11-17,22,26H2,1-4H3,(H,52,55)(H,54,56).

What are the key properties of 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol?

1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol has a molecular weight of 954.94 g/mol, XLogP of 7.78, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]propyl]-3-[[1-[2-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxypyrrolo[3,2-b]pyridin-1-yl]ethyl]piperidin-4-yl]methylamino]piperidin-4-ol is sourced from PubChem (CID 87462720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).