5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide

C57H76F2N12O8S — CID 154690217

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 154690217) has the molecular formula C57H76F2N12O8S and a molecular weight of 1127.37 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 154690217
• Molecular Formula: C57H76F2N12O8S
• Molecular Weight: 1127.37 g/mol
• Exact Mass: 1126.56
• IUPAC Name: 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCN(C(=O)CCOCCOCCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C57H76F2N12O8S/c1-35-50(80-34-63-35)37-11-9-36(10-12-37)29-62-54(75)47-27-41(72)32-71(47)55(76)51(57(2,3)4)66-48(73)16-22-78-24-25-79-23-17-49(74)68-19-13-40(14-20-68)65-45-15-21-69(56(77)61-5)33-44(45)53(60)70-18-7-8-38-26-42(39-30-64-67(6)31-39)43(52(58)59)28-46(38)70/h9-12,26,28,30-31,34,40-41,47,51-52,60,65,72H,7-8,13-25,27,29,32-33H2,1-6H3,(H,61,77)(H,62,75)(H,66,73)/b60-53+
• InChIKey: WHZZKRPVZBUGAR-YVNURRMYSA-N
• XLogP: 5.69
• TPSA: 239.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.37
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}

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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 154690217) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCN(C(=O)CCOCCOCCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is WHZZKRPVZBUGAR-YVNURRMYSA-N. The full InChI is InChI=1S/C57H76F2N12O8S/c1-35-50(80-34-63-35)37-11-9-36(10-12-37)29-62-54(75)47-27-41(72)32-71(47)55(76)51(57(2,3)4)66-48(73)16-22-78-24-25-79-23-17-49(74)68-19-13-40(14-20-68)65-45-15-21-69(56(77)61-5)33-44(45)53(60)70-18-7-8-38-26-42(39-30-64-67(6)31-39)43(52(58)59)28-46(38)70/h9-12,26,28,30-31,34,40-41,47,51-52,60,65,72H,7-8,13-25,27,29,32-33H2,1-6H3,(H,61,77)(H,62,75)(H,66,73)/b60-53+.

What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[1-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 1127.37 g/mol, XLogP of 5.69, 20 rotatable bonds, 6 hydrogen bond donors, and 14 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-[3-[2-[3-[[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 154690217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).