N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C54H63F4N11O8 — CID 174190600

About N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 174190600) has the molecular formula C54H63F4N11O8 and a molecular weight of 1070.16 g/mol. Its IUPAC name is N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 174190600
• Molecular Formula: C54H63F4N11O8
• Molecular Weight: 1070.16 g/mol
• Exact Mass: 1069.48
• IUPAC Name: N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-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)NCCCCCCCCNc5cccc6c5C(=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/C54H63F4N11O8/c1-32-30-68(31-33(2)65(32)3)43-27-39(55)36(25-41(43)63-50(74)37-29-62-47(72)26-38(37)54(56,57)58)34-13-15-44(61-28-34)66-21-23-67(24-22-66)48(73)18-17-45(70)60-20-9-7-5-4-6-8-19-59-40-12-10-11-35-49(40)53(77)69(52(35)76)42-14-16-46(71)64-51(42)75/h10-13,15,25-29,32-33,42,59H,4-9,14,16-24,30-31H2,1-3H3,(H,60,70)(H,62,72)(H,63,74)(H,64,71,75)/t32-,33+,42?
• InChIKey: CNXNVQUKPRIXCI-GJYNQWBJSA-N
• XLogP: 5.77
• TPSA: 229.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.16
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 174190600) is N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-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-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-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)NCCCCCCCCNc5cccc6c5C(=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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is CNXNVQUKPRIXCI-GJYNQWBJSA-N. The full InChI is InChI=1S/C54H63F4N11O8/c1-32-30-68(31-33(2)65(32)3)43-27-39(55)36(25-41(43)63-50(74)37-29-62-47(72)26-38(37)54(56,57)58)34-13-15-44(61-28-34)66-21-23-67(24-22-66)48(73)18-17-45(70)60-20-9-7-5-4-6-8-19-59-40-12-10-11-35-49(40)53(77)69(52(35)76)42-14-16-46(71)64-51(42)75/h10-13,15,25-29,32-33,42,59H,4-9,14,16-24,30-31H2,1-3H3,(H,60,70)(H,62,72)(H,63,74)(H,64,71,75)/t32-,33+,42?.

What are the key properties of N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1070.16 g/mol, XLogP of 5.77, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 174190600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).