N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C68H89F3N8O7S — CID 167531651

About N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167531651) has the molecular formula C68H89F3N8O7S and a molecular weight of 1219.57 g/mol. Its IUPAC name is N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167531651
• Molecular Formula: C68H89F3N8O7S
• Molecular Weight: 1219.57 g/mol
• Exact Mass: 1218.65
• IUPAC Name: N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCC(=O)CCCCN2CCN(Cc3cccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C68H89F3N8O7S/c1-47-64(87-46-73-47)50-24-21-48(22-25-50)23-28-62(83)61-41-55(82)45-79(61)66(86)58(67(2,3)4)40-54(81)20-12-10-8-6-7-9-11-18-53(80)19-13-14-29-76-32-34-77(35-33-76)44-49-16-15-17-51(38-49)52-26-27-60(78-36-30-75(5)31-37-78)59(39-52)74-65(85)56-43-72-63(84)42-57(56)68(69,70)71/h15-17,21-22,24-27,38-39,42-43,46,55,58,61,82H,6-14,18-20,23,28-37,40-41,44-45H2,1-5H3,(H,72,84)(H,74,85)/t55-,58-,61+/m1/s1
• InChIKey: AAZBJPYAUTVRCU-PCCYBGNASA-N
• XLogP: 11.65
• TPSA: 179.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.57
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167531651) is N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCC(=O)CCCCN2CCN(Cc3cccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is AAZBJPYAUTVRCU-PCCYBGNASA-N. The full InChI is InChI=1S/C68H89F3N8O7S/c1-47-64(87-46-73-47)50-24-21-48(22-25-50)23-28-62(83)61-41-55(82)45-79(61)66(86)58(67(2,3)4)40-54(81)20-12-10-8-6-7-9-11-18-53(80)19-13-14-29-76-32-34-77(35-33-76)44-49-16-15-17-51(38-49)52-26-27-60(78-36-30-75(5)31-37-78)59(39-52)74-65(85)56-43-72-63(84)42-57(56)68(69,70)71/h15-17,21-22,24-27,38-39,42-43,46,55,58,61,82H,6-14,18-20,23,28-37,40-41,44-45H2,1-5H3,(H,72,84)(H,74,85)/t55-,58-,61+/m1/s1.

What are the key properties of N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1219.57 g/mol, XLogP of 11.65, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[4-[(17S)-17-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-18,18-dimethyl-5,15-dioxononadecyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167531651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).