1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

C44H47F3N12O7S — CID 146293052

IUPAC1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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(CCCCCCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C44H47F3N12O7S/c1-57(67(2,65)66)38-28(14-11-22-48-38)24-49-37-32(44(45,46)47)25-50-43(54-37)52-30-18-16-29(17-19-30)51-39(61)33-26-58(56-55-33)23-9-7-5-3-4-6-8-12-27-13-10-15-31-36(27)42(64)59(41(31)63)34-20-21-35(60)53-40(34)62/h10-11,13-19,22,25-26,34H,3-9,12,20-21,23-24H2,1-2H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54)
InChIKeyWWPUSLMSNQTZNH-UHFFFAOYSA-N
MW945.00 g/mol
LogP5.86
Rot. Bonds20

About 1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide

1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (PubChem CID 146293052) has the molecular formula C44H47F3N12O7S and a molecular weight of 945.00 g/mol. Its IUPAC name is 1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
PubChem CID146293052
Molecular FormulaC44H47F3N12O7S
Molecular Weight945.00 g/mol
Exact Mass944.34
IUPAC Name1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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(CCCCCCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C44H47F3N12O7S/c1-57(67(2,65)66)38-28(14-11-22-48-38)24-49-37-32(44(45,46)47)25-50-43(54-37)52-30-18-16-29(17-19-30)51-39(61)33-26-58(56-55-33)23-9-7-5-3-4-6-8-12-27-13-10-15-31-36(27)42(64)59(41(31)63)34-20-21-35(60)53-40(34)62/h10-11,13-19,22,25-26,34H,3-9,12,20-21,23-24H2,1-2H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54)
InChIKeyWWPUSLMSNQTZNH-UHFFFAOYSA-N
XLogP5.86
TPSA243.47 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.00
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (CID 146293052) is 1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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(CCCCCCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
The InChIKey is WWPUSLMSNQTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N12O7S/c1-57(67(2,65)66)38-28(14-11-22-48-38)24-49-37-32(44(45,46)47)25-50-43(54-37)52-30-18-16-29(17-19-30)51-39(61)33-26-58(56-55-33)23-9-7-5-3-4-6-8-12-27-13-10-15-31-36(27)42(64)59(41(31)63)34-20-21-35(60)53-40(34)62/h10-11,13-19,22,25-26,34H,3-9,12,20-21,23-24H2,1-2H3,(H,51,61)(H,53,60,62)(H2,49,50,52,54).
What are the key properties of 1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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 945.00 g/mol, XLogP of 5.86, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]nonyl]-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 146293052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).