4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H48F2N10O6 — CID 177190860

About 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177190860) has the molecular formula C44H48F2N10O6 and a molecular weight of 850.93 g/mol. Its IUPAC name is 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177190860
• Molecular Formula: C44H48F2N10O6
• Molecular Weight: 850.93 g/mol
• Exact Mass: 850.37
• IUPAC Name: 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C44H48F2N10O6/c1-25(57)53-19-14-34-32(24-53)41(54-16-5-6-26-20-30(27-22-48-51(2)23-27)31(40(45)46)21-36(26)54)50-56(34)28-12-17-52(18-13-28)38(59)9-4-15-47-33-8-3-7-29-39(33)44(62)55(43(29)61)35-10-11-37(58)49-42(35)60/h3,7-8,20-23,28,35,40,47H,4-6,9-19,24H2,1-2H3,(H,49,58,60)
• InChIKey: IFRRBNGUULWZMN-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 175.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.93
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177190860) is 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is IFRRBNGUULWZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N10O6/c1-25(57)53-19-14-34-32(24-53)41(54-16-5-6-26-20-30(27-22-48-51(2)23-27)31(40(45)46)21-36(26)54)50-56(34)28-12-17-52(18-13-28)38(59)9-4-15-47-33-8-3-7-29-39(33)44(62)55(43(29)61)35-10-11-37(58)49-42(35)60/h3,7-8,20-23,28,35,40,47H,4-6,9-19,24H2,1-2H3,(H,49,58,60).

What are the key properties of 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 850.93 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177190860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).