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

C43H45F3N12O8S — CID 146293062

IUPAC1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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(CCCCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C43H45F3N12O8S/c1-56(67(2,64)65)37-27(10-7-19-47-37)23-48-36-31(43(44,45)46)24-49-42(53-36)51-29-15-13-28(14-16-29)50-38(60)32-25-57(55-54-32)20-4-3-5-21-66-22-8-11-26-9-6-12-30-35(26)41(63)58(40(30)62)33-17-18-34(59)52-39(33)61/h6-7,9-10,12-16,19,24-25,33H,3-5,8,11,17-18,20-23H2,1-2H3,(H,50,60)(H,52,59,61)(H2,48,49,51,53)
InChIKeyDRKWCHHTECNTEC-UHFFFAOYSA-N
MW946.97 g/mol
LogP4.71
Rot. Bonds20

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

1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (PubChem CID 146293062) has the molecular formula C43H45F3N12O8S and a molecular weight of 946.97 g/mol. Its IUPAC name is 1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide
PubChem CID146293062
Molecular FormulaC43H45F3N12O8S
Molecular Weight946.97 g/mol
Exact Mass946.32
IUPAC Name1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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(CCCCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C43H45F3N12O8S/c1-56(67(2,64)65)37-27(10-7-19-47-37)23-48-36-31(43(44,45)46)24-49-42(53-36)51-29-15-13-28(14-16-29)50-38(60)32-25-57(55-54-32)20-4-3-5-21-66-22-8-11-26-9-6-12-30-35(26)41(63)58(40(30)62)33-17-18-34(59)52-39(33)61/h6-7,9-10,12-16,19,24-25,33H,3-5,8,11,17-18,20-23H2,1-2H3,(H,50,60)(H,52,59,61)(H2,48,49,51,53)
InChIKeyDRKWCHHTECNTEC-UHFFFAOYSA-N
XLogP4.71
TPSA252.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.97
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide (CID 146293062) is 1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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(CCCCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
The InChIKey is DRKWCHHTECNTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N12O8S/c1-56(67(2,64)65)37-27(10-7-19-47-37)23-48-36-31(43(44,45)46)24-49-42(53-36)51-29-15-13-28(14-16-29)50-38(60)32-25-57(55-54-32)20-4-3-5-21-66-22-8-11-26-9-6-12-30-35(26)41(63)58(40(30)62)33-17-18-34(59)52-39(33)61/h6-7,9-10,12-16,19,24-25,33H,3-5,8,11,17-18,20-23H2,1-2H3,(H,50,60)(H,52,59,61)(H2,48,49,51,53).
What are the key properties of 1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-N-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazole-4-carboxamide?
1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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 946.97 g/mol, XLogP of 4.71, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]pentyl]-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 146293062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).