3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C50H57F2N11O5 — CID 171399526

About 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171399526) has the molecular formula C50H57F2N11O5 and a molecular weight of 930.07 g/mol. Its IUPAC name is 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171399526
• Molecular Formula: C50H57F2N11O5
• Molecular Weight: 930.07 g/mol
• Exact Mass: 929.45
• IUPAC Name: 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCN3CCC(C#Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)C1
• InChI: InChI=1S/C50H57F2N11O5/c1-31(64)60-25-17-40-39(30-60)48(61-19-5-7-34-26-37(35-28-53-56(2)29-35)38(47(51)52)27-43(34)61)55-63(40)36-15-23-59(24-16-36)45(66)18-22-58-20-13-32(14-21-58)9-10-33-6-4-8-41-46(33)57(3)50(68)62(41)42-11-12-44(65)54-49(42)67/h4,6,8,26-29,32,36,42,47H,5,7,11-25,30H2,1-3H3,(H,54,65,67)
• InChIKey: WKBWBFGNSVKQLZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 155.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.07
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171399526) is 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCN3CCC(C#Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)C1.

What is the InChIKey of 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is WKBWBFGNSVKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57F2N11O5/c1-31(64)60-25-17-40-39(30-60)48(61-19-5-7-34-26-37(35-28-53-56(2)29-35)38(47(51)52)27-43(34)61)55-63(40)36-15-23-59(24-16-36)45(66)18-22-58-20-13-32(14-21-58)9-10-33-6-4-8-41-46(33)57(3)50(68)62(41)42-11-12-44(65)54-49(42)67/h4,6,8,26-29,32,36,42,47H,5,7,11-25,30H2,1-3H3,(H,54,65,67).

What are the key properties of 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 930.07 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-[3-[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]-3-oxopropyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171399526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).