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

C42H43F3N12O9S — CID 146293079

IUPAC1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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(CCOCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C42H43F3N12O9S/c1-55(67(2,63)64)36-26(7-4-16-46-36)22-47-35-30(42(43,44)45)23-48-41(52-35)50-28-12-10-27(11-13-28)49-37(59)31-24-56(54-53-31)17-19-66-21-20-65-18-5-8-25-6-3-9-29-34(25)40(62)57(39(29)61)32-14-15-33(58)51-38(32)60/h3-4,6-7,9-13,16,23-24,32H,5,8,14-15,17-22H2,1-2H3,(H,49,59)(H,51,58,60)(H2,47,48,50,52)
InChIKeyGNTSSXPDCUGXDV-UHFFFAOYSA-N
MW948.94 g/mol
LogP3.55
Rot. Bonds20

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

1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (PubChem CID 146293079) has the molecular formula C42H43F3N12O9S and a molecular weight of 948.94 g/mol. Its IUPAC name is 1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
PubChem CID146293079
Molecular FormulaC42H43F3N12O9S
Molecular Weight948.94 g/mol
Exact Mass948.29
IUPAC Name1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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(CCOCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C42H43F3N12O9S/c1-55(67(2,63)64)36-26(7-4-16-46-36)22-47-35-30(42(43,44)45)23-48-41(52-35)50-28-12-10-27(11-13-28)49-37(59)31-24-56(54-53-31)17-19-66-21-20-65-18-5-8-25-6-3-9-29-34(25)40(62)57(39(29)61)32-14-15-33(58)51-38(32)60/h3-4,6-7,9-13,16,23-24,32H,5,8,14-15,17-22H2,1-2H3,(H,49,59)(H,51,58,60)(H2,47,48,50,52)
InChIKeyGNTSSXPDCUGXDV-UHFFFAOYSA-N
XLogP3.55
TPSA261.93 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.94
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (CID 146293079) is 1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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(CCOCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
The InChIKey is GNTSSXPDCUGXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N12O9S/c1-55(67(2,63)64)36-26(7-4-16-46-36)22-47-35-30(42(43,44)45)23-48-41(52-35)50-28-12-10-27(11-13-28)49-37(59)31-24-56(54-53-31)17-19-66-21-20-65-18-5-8-25-6-3-9-29-34(25)40(62)57(39(29)61)32-14-15-33(58)51-38(32)60/h3-4,6-7,9-13,16,23-24,32H,5,8,14-15,17-22H2,1-2H3,(H,49,59)(H,51,58,60)(H2,47,48,50,52).
What are the key properties of 1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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 948.94 g/mol, XLogP of 3.55, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethyl]-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 146293079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).