N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C46H48F4N8O7 — CID 146823830

About N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 146823830) has the molecular formula C46H48F4N8O7 and a molecular weight of 900.93 g/mol. Its IUPAC name is N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 146823830
• Molecular Formula: C46H48F4N8O7
• Molecular Weight: 900.93 g/mol
• Exact Mass: 900.36
• IUPAC Name: N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(-c3cc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C46H48F4N8O7/c1-25-23-57(24-26(2)56(25)3)36-14-12-27(20-35(36)54-42(62)31-22-53-39(60)21-32(31)46(48,49)50)30-19-28(11-13-33(30)47)41(61)52-18-7-5-4-6-17-51-34-10-8-9-29-40(34)45(65)58(44(29)64)37-15-16-38(59)55-43(37)63/h8-14,19-22,25-26,37,51H,4-7,15-18,23-24H2,1-3H3,(H,52,61)(H,53,60)(H,54,62)(H,55,59,63)/t25-,26+,37?
• InChIKey: SCOLOYGILDYEDZ-UHDAZJHWSA-N
• XLogP: 5.78
• TPSA: 193.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.93
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 146823830) is N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is SCOLOYGILDYEDZ-UHDAZJHWSA-N. The full InChI is InChI=1S/C46H48F4N8O7/c1-25-23-57(24-26(2)56(25)3)36-14-12-27(20-35(36)54-42(62)31-22-53-39(60)21-32(31)46(48,49)50)30-19-28(11-13-33(30)47)41(61)52-18-7-5-4-6-17-51-34-10-8-9-29-40(34)45(65)58(44(29)64)37-15-16-38(59)55-43(37)63/h8-14,19-22,25-26,37,51H,4-7,15-18,23-24H2,1-3H3,(H,52,61)(H,53,60)(H,54,62)(H,55,59,63)/t25-,26+,37?.

What are the key properties of N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 900.93 g/mol, XLogP of 5.78, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 146823830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).