1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

C41H43F3N12O6S — CID 146293110

IUPAC1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C41H43F3N12O6S/c1-54(63(2,61)62)36-26(11-8-19-45-36)21-46-35-31(41(42,43)44)22-47-40(51-35)49-28-15-13-27(14-16-28)48-37(58)32-24-55(53-52-32)20-6-4-3-5-9-25-10-7-12-29-30(25)23-56(39(29)60)33-17-18-34(57)50-38(33)59/h7-8,10-16,19,22,24,33H,3-6,9,17-18,20-21,23H2,1-2H3,(H,48,58)(H,50,57,59)(H2,46,47,49,51)
InChIKeyAXBWIVBSWJPYIY-UHFFFAOYSA-N
MW888.93 g/mol
LogP5.05
Rot. Bonds17

About 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (PubChem CID 146293110) has the molecular formula C41H43F3N12O6S and a molecular weight of 888.93 g/mol. Its IUPAC name is 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
PubChem CID146293110
Molecular FormulaC41H43F3N12O6S
Molecular Weight888.93 g/mol
Exact Mass888.31
IUPAC Name1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C41H43F3N12O6S/c1-54(63(2,61)62)36-26(11-8-19-45-36)21-46-35-31(41(42,43)44)22-47-40(51-35)49-28-15-13-27(14-16-28)48-37(58)32-24-55(53-52-32)20-6-4-3-5-9-25-10-7-12-29-30(25)23-56(39(29)60)33-17-18-34(57)50-38(33)59/h7-8,10-16,19,22,24,33H,3-6,9,17-18,20-21,23H2,1-2H3,(H,48,58)(H,50,57,59)(H2,46,47,49,51)
InChIKeyAXBWIVBSWJPYIY-UHFFFAOYSA-N
XLogP5.05
TPSA226.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.93
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (CID 146293110) is 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is CN(c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
The InChIKey is AXBWIVBSWJPYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N12O6S/c1-54(63(2,61)62)36-26(11-8-19-45-36)21-46-35-31(41(42,43)44)22-47-40(51-35)49-28-15-13-27(14-16-28)48-37(58)32-24-55(53-52-32)20-6-4-3-5-9-25-10-7-12-29-30(25)23-56(39(29)60)33-17-18-34(57)50-38(33)59/h7-8,10-16,19,22,24,33H,3-6,9,17-18,20-21,23H2,1-2H3,(H,48,58)(H,50,57,59)(H2,46,47,49,51).
What are the key properties of 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide has a molecular weight of 888.93 g/mol, XLogP of 5.05, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 146293110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).