3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C39H46F2N8O6 — CID 164720105

About 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164720105) has the molecular formula C39H46F2N8O6 and a molecular weight of 760.84 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720105
• Molecular Formula: C39H46F2N8O6
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.35
• IUPAC Name: 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(CN2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)c(OCC(F)F)cc1-c1cn(C)c(=O)c2[nH]ncc12
• InChI: InChI=1S/C39H46F2N8O6/c1-46-21-30(29-19-42-45-37(29)39(46)53)28-18-32(55-23-34(40)41)26(17-33(28)54-2)20-48-13-15-49(16-14-48)36(51)22-47-11-9-25(10-12-47)24-3-5-27(6-4-24)43-31-7-8-35(50)44-38(31)52/h3-6,17-19,21,25,31,34,43H,7-16,20,22-23H2,1-2H3,(H,42,45)(H,44,50,52)
• InChIKey: WMARUCLWCUDPHT-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164720105) is 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(CN2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)c(OCC(F)F)cc1-c1cn(C)c(=O)c2[nH]ncc12.

What is the InChIKey of 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is WMARUCLWCUDPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2N8O6/c1-46-21-30(29-19-42-45-37(29)39(46)53)28-18-32(55-23-34(40)41)26(17-33(28)54-2)20-48-13-15-49(16-14-48)36(51)22-47-11-9-25(10-12-47)24-3-5-27(6-4-24)43-31-7-8-35(50)44-38(31)52/h3-6,17-19,21,25,31,34,43H,7-16,20,22-23H2,1-2H3,(H,42,45)(H,44,50,52).

What are the key properties of 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 760.84 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[[2-(2,2-difluoroethoxy)-5-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).