3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C50H62F2N10O7 — CID 162617937

About 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 162617937) has the molecular formula C50H62F2N10O7 and a molecular weight of 953.10 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 162617937
• Molecular Formula: C50H62F2N10O7
• Molecular Weight: 953.10 g/mol
• Exact Mass: 952.48
• IUPAC Name: 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(C5=CN(CC(=O)NCCCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C50H62F2N10O7/c1-53-50(68)59-23-16-39-37(29-59)46(57-62(39)33-17-24-69-25-18-33)60-21-9-10-31-26-35(36(45(51)52)27-41(31)60)32-15-22-58(28-32)30-43(64)55-20-7-5-3-2-4-6-19-54-38-12-8-11-34-44(38)49(67)61(48(34)66)40-13-14-42(63)56-47(40)65/h8,11-12,26-28,33,40,45,54H,2-7,9-10,13-25,29-30H2,1H3,(H,53,68)(H,55,64)(H,56,63,65)
• InChIKey: FYGOJEZAZFASGK-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 190.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.10
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 162617937) is 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(C5=CN(CC(=O)NCCCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is FYGOJEZAZFASGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62F2N10O7/c1-53-50(68)59-23-16-39-37(29-59)46(57-62(39)33-17-24-69-25-18-33)60-21-9-10-31-26-35(36(45(51)52)27-41(31)60)32-15-22-58(28-32)30-43(64)55-20-7-5-3-2-4-6-19-54-38-12-8-11-34-44(38)49(67)61(48(34)66)40-13-14-42(63)56-47(40)65/h8,11-12,26-28,33,40,45,54H,2-7,9-10,13-25,29-30H2,1H3,(H,53,68)(H,55,64)(H,56,63,65).

What are the key properties of 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 953.10 g/mol, XLogP of 5.97, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-[1-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxoethyl]-2,3-dihydropyrrol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 162617937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).