3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

C40H43F2N7O5S — CID 166635541

About 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166635541) has the molecular formula C40H43F2N7O5S and a molecular weight of 771.89 g/mol. Its IUPAC name is 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 166635541
• Molecular Formula: C40H43F2N7O5S
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.30
• IUPAC Name: 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1
• InChI: InChI=1S/C40H43F2N7O5S/c1-47-18-29(28-16-43-46-37(28)39(47)52)24-14-33(53-2)30(34(15-24)54-3)19-48-12-10-27-25(21-55-35(27)20-48)17-49-13-11-31(40(41,42)22-49)23-4-6-26(7-5-23)44-32-8-9-36(50)45-38(32)51/h4-7,14-16,18,21,31-32,44H,8-13,17,19-20,22H2,1-3H3,(H,43,46)(H,45,50,51)
• InChIKey: AYRCFTJQWBAGQR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 133.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	5.41
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-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (CID 166635541) is 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1.

What is the InChIKey of 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is AYRCFTJQWBAGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F2N7O5S/c1-47-18-29(28-16-43-46-37(28)39(47)52)24-14-33(53-2)30(34(15-24)54-3)19-48-12-10-27-25(21-55-35(27)20-48)17-49-13-11-31(40(41,42)22-49)23-4-6-26(7-5-23)44-32-8-9-36(50)45-38(32)51/h4-7,14-16,18,21,31-32,44H,8-13,17,19-20,22H2,1-3H3,(H,43,46)(H,45,50,51).

What are the key properties of 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 771.89 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[6-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166635541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).