5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C46H58F2N12O5 — CID 154690386

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 154690386) has the molecular formula C46H58F2N12O5 and a molecular weight of 897.04 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 154690386
• Molecular Formula: C46H58F2N12O5
• Molecular Weight: 897.04 g/mol
• Exact Mass: 896.46
• IUPAC Name: 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCN(C(=O)CCCCCNc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C46H58F2N12O5/c1-50-45(64)58-22-17-34(33(27-58)43(49)59-19-8-9-28-23-31(29-25-52-55(2)26-29)32(42(47)48)24-38(28)59)53-30-15-20-57(21-16-30)40(62)12-5-4-6-18-51-35-10-7-11-36-41(35)56(3)46(65)60(36)37-13-14-39(61)54-44(37)63/h7,10-11,23-26,30,37,42,49,51,53H,4-6,8-9,12-22,27H2,1-3H3,(H,50,64)(H,54,61,63)/b49-43+
• InChIKey: SCTRODKVECFDMM-KYKIGVTOSA-N
• XLogP: 4.94
• TPSA: 194.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 154690386) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCN(C(=O)CCCCCNc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is SCTRODKVECFDMM-KYKIGVTOSA-N. The full InChI is InChI=1S/C46H58F2N12O5/c1-50-45(64)58-22-17-34(33(27-58)43(49)59-19-8-9-28-23-31(29-25-52-55(2)26-29)32(42(47)48)24-38(28)59)53-30-15-20-57(21-16-30)40(62)12-5-4-6-18-51-35-10-7-11-36-41(35)56(3)46(65)60(36)37-13-14-39(61)54-44(37)63/h7,10-11,23-26,30,37,42,49,51,53H,4-6,8-9,12-22,27H2,1-3H3,(H,50,64)(H,54,61,63)/b49-43+.

What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 897.04 g/mol, XLogP of 4.94, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[6-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]hexanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 154690386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).