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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid

C126H164F6N20O15S2 — CID 167626716

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid (PubChem CID 167626716) has the molecular formula C126H164F6N20O15S2 and a molecular weight of 2376.94 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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid.

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid
• PubChem CID: 167626716
• Molecular Formula: C126H164F6N20O15S2
• Molecular Weight: 2376.94 g/mol
• Exact Mass: 2375.20
• 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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid
• 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)CCCCCCCC(=O)O)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCC(=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
• InChI: InChI=1S/C62H80F3N11O7S.C33H46N2O6S.C31H38F3N7O2/c1-41-56(84-40-69-41)44-18-16-42(17-19-44)36-68-59(82)52-34-47(77)39-76(52)60(83)57(61(2,3)4)71-54(79)15-10-8-6-7-9-14-53(78)66-22-23-73-26-28-74(29-27-73)38-43-12-11-13-45(32-43)46-20-21-51(75-30-24-72(5)25-31-75)50(33-46)70-58(81)48-37-67-55(80)35-49(48)62(63,64)65;1-22-31(42-21-34-22)24-15-12-23(13-16-24)14-17-29(38)28-19-26(37)20-35(28)32(41)27(33(2,3)4)18-25(36)10-8-6-5-7-9-11-30(39)40;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/h11-13,16-21,32-33,35,37,40,47,52,57,77H,6-10,14-15,22-31,34,36,38-39H2,1-5H3,(H,66,78)(H,67,80)(H,68,82)(H,70,81)(H,71,79);12-13,15-16,21,26-28,37H,5-11,14,17-20H2,1-4H3,(H,39,40);2-6,17-20H,7-16,21,35H2,1H3,(H,36,42)(H,37,43)/t47-,52+,57-;26-,27-,28+;/m11./s1
• InChIKey: NEZFKEMRAQZYMX-QPGMTYCKSA-N
• XLogP: 16.43
• TPSA: 441.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2376.94
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	11
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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid (CID 167626716) 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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid.

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid 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)CCCCCCCC(=O)O)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCC(=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.

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

The InChIKey is NEZFKEMRAQZYMX-QPGMTYCKSA-N. The full InChI is InChI=1S/C62H80F3N11O7S.C33H46N2O6S.C31H38F3N7O2/c1-41-56(84-40-69-41)44-18-16-42(17-19-44)36-68-59(82)52-34-47(77)39-76(52)60(83)57(61(2,3)4)71-54(79)15-10-8-6-7-9-14-53(78)66-22-23-73-26-28-74(29-27-73)38-43-12-11-13-45(32-43)46-20-21-51(75-30-24-72(5)25-31-75)50(33-46)70-58(81)48-37-67-55(80)35-49(48)62(63,64)65;1-22-31(42-21-34-22)24-15-12-23(13-16-24)14-17-29(38)28-19-26(37)20-35(28)32(41)27(33(2,3)4)18-25(36)10-8-6-5-7-9-11-30(39)40;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/h11-13,16-21,32-33,35,37,40,47,52,57,77H,6-10,14-15,22-31,34,36,38-39H2,1-5H3,(H,66,78)(H,67,80)(H,68,82)(H,70,81)(H,71,79);12-13,15-16,21,26-28,37H,5-11,14,17-20H2,1-4H3,(H,39,40);2-6,17-20H,7-16,21,35H2,1H3,(H,36,42)(H,37,43)/t47-,52+,57-;26-,27-,28+;/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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid?

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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid has a molecular weight of 2376.94 g/mol, XLogP of 16.43, 47 rotatable bonds, 11 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;N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]nonanediamide;(11S)-11-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-12,12-dimethyl-9-oxotridecanoic acid is sourced from PubChem (CID 167626716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).