N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C138H186F6N18O15S2 — CID 167606509

About N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167606509) has the molecular formula C138H186F6N18O15S2 and a molecular weight of 2515.24 g/mol. Its IUPAC name is N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]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-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167606509
• Molecular Formula: C138H186F6N18O15S2
• Molecular Weight: 2515.24 g/mol
• Exact Mass: 2513.37
• IUPAC Name: N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cccc(CN4CCN(CCN)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCCCCC(=O)NCCN2CCN(Cc3cccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)c3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C69H92F3N9O7S.C38H56N2O6S.C31H38F3N7O2/c1-48-65(89-47-75-48)51-24-21-49(22-25-51)23-28-62(84)61-42-55(83)46-81(61)67(88)58(68(2,3)4)41-54(82)19-14-12-10-8-6-7-9-11-13-15-20-63(85)73-29-30-78-33-35-79(36-34-78)45-50-17-16-18-52(39-50)53-26-27-60(80-37-31-77(5)32-38-80)59(40-53)76-66(87)56-44-74-64(86)43-57(56)69(70,71)72;1-27-36(47-26-39-27)29-20-17-28(18-21-29)19-22-34(43)33-24-31(42)25-40(33)37(46)32(38(2,3)4)23-30(41)15-13-11-9-7-5-6-8-10-12-14-16-35(44)45;1-38-9-15-41(16-10-38)28-6-5-24(18-27(28)37-30(43)25-20-36-29(42)19-26(25)31(32,33)34)23-4-2-3-22(17-23)21-40-13-11-39(8-7-35)12-14-40/h16-18,21-22,24-27,39-40,43-44,47,55,58,61,83H,6-15,19-20,23,28-38,41-42,45-46H2,1-5H3,(H,73,85)(H,74,86)(H,76,87);17-18,20-21,26,31-33,42H,5-16,19,22-25H2,1-4H3,(H,44,45);2-6,17-20H,7-16,21,35H2,1H3,(H,36,42)(H,37,43)/t55-,58-,61+;31-,32-,33+;/m11./s1
• InChIKey: KLOQUZMEVKRNCR-QUWFEJATSA-N
• XLogP: 22.31
• TPSA: 417.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 59
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2515.24
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]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-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167606509) is N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]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-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]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-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cccc(CN4CCN(CCN)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCCCCC(=O)NCCN2CCN(Cc3cccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)c3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is KLOQUZMEVKRNCR-QUWFEJATSA-N. The full InChI is InChI=1S/C69H92F3N9O7S.C38H56N2O6S.C31H38F3N7O2/c1-48-65(89-47-75-48)51-24-21-49(22-25-51)23-28-62(84)61-42-55(83)46-81(61)67(88)58(68(2,3)4)41-54(82)19-14-12-10-8-6-7-9-11-13-15-20-63(85)73-29-30-78-33-35-79(36-34-78)45-50-17-16-18-52(39-50)53-26-27-60(80-37-31-77(5)32-38-80)59(40-53)76-66(87)56-44-74-64(86)43-57(56)69(70,71)72;1-27-36(47-26-39-27)29-20-17-28(18-21-29)19-22-34(43)33-24-31(42)25-40(33)37(46)32(38(2,3)4)23-30(41)15-13-11-9-7-5-6-8-10-12-14-16-35(44)45;1-38-9-15-41(16-10-38)28-6-5-24(18-27(28)37-30(43)25-20-36-29(42)19-26(25)31(32,33)34)23-4-2-3-22(17-23)21-40-13-11-39(8-7-35)12-14-40/h16-18,21-22,24-27,39-40,43-44,47,55,58,61,83H,6-15,19-20,23,28-38,41-42,45-46H2,1-5H3,(H,73,85)(H,74,86)(H,76,87);17-18,20-21,26,31-33,42H,5-16,19,22-25H2,1-4H3,(H,44,45);2-6,17-20H,7-16,21,35H2,1H3,(H,36,42)(H,37,43)/t55-,58-,61+;31-,32-,33+;/m11./s1.

What are the key properties of N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 2515.24 g/mol, XLogP of 22.31, 59 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoic acid;N-[5-[3-[[4-[2-[[(16S)-16-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-17,17-dimethyl-14-oxooctadecanoyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167606509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).