N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C57H68F4N10O12 — CID 167682218

About N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167682218) has the molecular formula C57H68F4N10O12 and a molecular weight of 1161.22 g/mol. Its IUPAC name is N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167682218
• Molecular Formula: C57H68F4N10O12
• Molecular Weight: 1161.22 g/mol
• Exact Mass: 1160.50
• IUPAC Name: N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C57H68F4N10O12/c1-35-33-70(34-36(2)67(35)3)46-30-43(58)40(28-44(46)65-53(76)41-32-64-50(74)29-42(41)57(59,60)61)38-9-11-47(63-31-38)68-16-18-69(19-17-68)51(75)14-13-48(72)62-15-21-81-23-25-83-27-26-82-24-22-80-20-5-7-37-6-4-8-39-52(37)56(79)71(55(39)78)45-10-12-49(73)66-54(45)77/h4,6,8-9,11,28-32,35-36,45H,5,7,10,12-27,33-34H2,1-3H3,(H,62,72)(H,64,74)(H,65,76)(H,66,73,77)/t35-,36+,45?
• InChIKey: VTHVQXZDHYRQLN-JQLTWVIMSA-N
• XLogP: 4.02
• TPSA: 254.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.22
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167682218) is N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is VTHVQXZDHYRQLN-JQLTWVIMSA-N. The full InChI is InChI=1S/C57H68F4N10O12/c1-35-33-70(34-36(2)67(35)3)46-30-43(58)40(28-44(46)65-53(76)41-32-64-50(74)29-42(41)57(59,60)61)38-9-11-47(63-31-38)68-16-18-69(19-17-68)51(75)14-13-48(72)62-15-21-81-23-25-83-27-26-82-24-22-80-20-5-7-37-6-4-8-39-52(37)56(79)71(55(39)78)45-10-12-49(73)66-54(45)77/h4,6,8-9,11,28-32,35-36,45H,5,7,10,12-27,33-34H2,1-3H3,(H,62,72)(H,64,74)(H,65,76)(H,66,73,77)/t35-,36+,45?.

What are the key properties of N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1161.22 g/mol, XLogP of 4.02, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[4-[4-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167682218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).