5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one

C46H57F2N11O5 — CID 154690072

About 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one

5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one (PubChem CID 154690072) has the molecular formula C46H57F2N11O5 and a molecular weight of 882.03 g/mol. Its IUPAC name is 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one
• PubChem CID: 154690072
• Molecular Formula: C46H57F2N11O5
• Molecular Weight: 882.03 g/mol
• Exact Mass: 881.45
• IUPAC Name: 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCNc3ccc4c(c3)n(C)c(=O)n4[C@@H]3CCC(O)NC3=O)CC2)C1
• InChI: InChI=1S/C46H57F2N11O5/c1-28(60)56-21-16-36-35(27-56)44(57-18-7-8-29-22-33(30-25-50-53(2)26-30)34(43(47)48)24-39(29)57)52-59(36)32-14-19-55(20-15-32)42(62)9-5-4-6-17-49-31-10-11-37-40(23-31)54(3)46(64)58(37)38-12-13-41(61)51-45(38)63/h10-11,22-26,32,38,41,43,49,61H,4-9,12-21,27H2,1-3H3,(H,51,63)/t38-,41?/m1/s1
• InChIKey: DCHCKTIYTBNWDF-LDEYDGRRSA-N
• XLogP: 5.47
• TPSA: 167.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.03
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one?

The IUPAC name of 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one (CID 154690072) is 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one.

What is the SMILES notation for 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one?

The canonical SMILES for 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCNc3ccc4c(c3)n(C)c(=O)n4[C@@H]3CCC(O)NC3=O)CC2)C1.

What is the InChIKey of 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one?

The InChIKey is DCHCKTIYTBNWDF-LDEYDGRRSA-N. The full InChI is InChI=1S/C46H57F2N11O5/c1-28(60)56-21-16-36-35(27-56)44(57-18-7-8-29-22-33(30-25-50-53(2)26-30)34(43(47)48)24-39(29)57)52-59(36)32-14-19-55(20-15-32)42(62)9-5-4-6-17-49-31-10-11-37-40(23-31)54(3)46(64)58(37)38-12-13-41(61)51-45(38)63/h10-11,22-26,32,38,41,43,49,61H,4-9,12-21,27H2,1-3H3,(H,51,63)/t38-,41?/m1/s1.

What are the key properties of 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one?

5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one has a molecular weight of 882.03 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[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]-6-oxohexyl]amino]-1-[(3R)-6-hydroxy-2-oxopiperidin-3-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 154690072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).