3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H56F2N12O4 — CID 168293544

About 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 168293544) has the molecular formula C48H56F2N12O4 and a molecular weight of 903.00 g/mol. Its IUPAC name is 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 168293544
• Molecular Formula: C48H56F2N12O4
• Molecular Weight: 903.00 g/mol
• Exact Mass: 902.45
• IUPAC Name: 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC2=C(C1)C(=NN2C3CCN(CC3)CCN4CCN(CC4)C#CC5=CC6=C(C=C5)N(C(=O)N6C)C7CCC(=O)NC7=O)N8CCCC9=CC(=C(C=C98)C(F)F)C1=CN(N=C1)C
• InChI: InChI=1S/C48H56F2N12O4/c1-31(63)59-18-13-39-38(30-59)46(60-14-4-5-33-26-36(34-28-51-54(2)29-34)37(45(49)50)27-42(33)60)53-62(39)35-11-16-56(17-12-35)19-22-58-23-20-57(21-24-58)15-10-32-6-7-40-43(25-32)55(3)48(66)61(40)41-8-9-44(64)52-47(41)65/h6-7,25-29,35,41,45H,4-5,8-9,11-14,16-24,30H2,1-3H3,(H,52,64,65)
• InChIKey: JBIUUNPPXNOOOY-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 139.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: 1870

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 168293544) is 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(=O)N1CCC2=C(C1)C(=NN2C3CCN(CC3)CCN4CCN(CC4)C#CC5=CC6=C(C=C5)N(C(=O)N6C)C7CCC(=O)NC7=O)N8CCCC9=CC(=C(C=C98)C(F)F)C1=CN(N=C1)C.

What is the InChIKey of 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is JBIUUNPPXNOOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F2N12O4/c1-31(63)59-18-13-39-38(30-59)46(60-14-4-5-33-26-36(34-28-51-54(2)29-34)37(45(49)50)27-42(33)60)53-62(39)35-11-16-56(17-12-35)19-22-58-23-20-57(21-24-58)15-10-32-6-7-40-43(25-32)55(3)48(66)61(40)41-8-9-44(64)52-47(41)65/h6-7,25-29,35,41,45H,4-5,8-9,11-14,16-24,30H2,1-3H3,(H,52,64,65).

What are the key properties of 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 903.00 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 168293544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).