2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide

C39H37F4N9O6 — CID 170167691

About 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide

2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 170167691) has the molecular formula C39H37F4N9O6 and a molecular weight of 803.77 g/mol. Its IUPAC name is 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide
• PubChem CID: 170167691
• Molecular Formula: C39H37F4N9O6
• Molecular Weight: 803.77 g/mol
• Exact Mass: 803.28
• IUPAC Name: 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cccnc1Nc1cc(Nc2cc(F)c(CNC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C39H37F4N9O6/c1-44-35(54)24-4-3-11-45-34(24)49-28-17-32(47-19-26(28)39(41,42)43)48-29-16-27(40)20(14-31(29)58-2)18-46-21-9-12-51(13-10-21)22-5-6-23-25(15-22)38(57)52(37(23)56)30-7-8-33(53)50-36(30)55/h3-6,11,14-17,19,21,30,46H,7-10,12-13,18H2,1-2H3,(H,44,54)(H,50,53,55)(H2,45,47,48,49)
• InChIKey: MXIUIYOIOSHJNU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 186.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.77
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide?

The IUPAC name of 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide (CID 170167691) is 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cccnc1Nc1cc(Nc2cc(F)c(CNC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide?

The InChIKey is MXIUIYOIOSHJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F4N9O6/c1-44-35(54)24-4-3-11-45-34(24)49-28-17-32(47-19-26(28)39(41,42)43)48-29-16-27(40)20(14-31(29)58-2)18-46-21-9-12-51(13-10-21)22-5-6-23-25(15-22)38(57)52(37(23)56)30-7-8-33(53)50-36(30)55/h3-6,11,14-17,19,21,30,46H,7-10,12-13,18H2,1-2H3,(H,44,54)(H,50,53,55)(H2,45,47,48,49).

What are the key properties of 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide?

2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 803.77 g/mol, XLogP of 4.65, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]methyl]-5-fluoro-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 170167691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).