3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C49H56F2N12O5 — CID 171399535

About 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171399535) has the molecular formula C49H56F2N12O5 and a molecular weight of 931.06 g/mol. Its IUPAC name is 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171399535
• Molecular Formula: C49H56F2N12O5
• Molecular Weight: 931.06 g/mol
• Exact Mass: 930.45
• IUPAC Name: 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-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)CN3CCN(CC#Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)C1
• InChI: InChI=1S/C49H56F2N12O5/c1-31(64)60-20-15-39-38(29-60)47(61-17-6-9-33-25-36(34-27-52-55(2)28-34)37(46(50)51)26-42(33)61)54-63(39)35-13-18-59(19-14-35)44(66)30-58-23-21-57(22-24-58)16-5-8-32-7-4-10-40-45(32)56(3)49(68)62(40)41-11-12-43(65)53-48(41)67/h4,7,10,25-28,35,41,46H,6,9,11-24,29-30H2,1-3H3,(H,53,65,67)
• InChIKey: YRCKPEMENBLVGK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 159.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.06
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171399535) is 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-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)CN3CCN(CC#Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)C1.

What is the InChIKey of 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YRCKPEMENBLVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F2N12O5/c1-31(64)60-20-15-39-38(29-60)47(61-17-6-9-33-25-36(34-27-52-55(2)28-34)37(46(50)51)26-42(33)61)54-63(39)35-13-18-59(19-14-35)44(66)30-58-23-21-57(22-24-58)16-5-8-32-7-4-10-40-45(32)56(3)49(68)62(40)41-11-12-43(65)53-48(41)67/h4,7,10,25-28,35,41,46H,6,9,11-24,29-30H2,1-3H3,(H,53,65,67).

What are the key properties of 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 931.06 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[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]-2-oxoethyl]piperazin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171399535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).