N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C42H47F3N8O6 — CID 177376822

IUPACN-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(CCCN(C)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIInChI=1S/C42H47F3N8O6/c1-41(2,59)28-21-30-25(20-31(28)47-37(55)29-9-6-11-34(46-29)42(43,44)45)23-52(49-30)26-14-12-24(13-15-26)22-50(3)18-7-19-51(4)32-10-5-8-27-36(32)40(58)53(39(27)57)33-16-17-35(54)48-38(33)56/h5-6,8-11,20-21,23-24,26,33,59H,7,12-19,22H2,1-4H3,(H,47,55)(H,48,54,56)
InChIKeySIVKMVMSQFNJAG-UHFFFAOYSA-N
MW816.88 g/mol
LogP5.52
Rot. Bonds12

About N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 177376822) has the molecular formula C42H47F3N8O6 and a molecular weight of 816.88 g/mol. Its IUPAC name is N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID177376822
Molecular FormulaC42H47F3N8O6
Molecular Weight816.88 g/mol
Exact Mass816.36
IUPAC NameN-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(CCCN(C)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIInChI=1S/C42H47F3N8O6/c1-41(2,59)28-21-30-25(20-31(28)47-37(55)29-9-6-11-34(46-29)42(43,44)45)23-52(49-30)26-14-12-24(13-15-26)22-50(3)18-7-19-51(4)32-10-5-8-27-36(32)40(58)53(39(27)57)33-16-17-35(54)48-38(33)56/h5-6,8-11,20-21,23-24,26,33,59H,7,12-19,22H2,1-4H3,(H,47,55)(H,48,54,56)
InChIKeySIVKMVMSQFNJAG-UHFFFAOYSA-N
XLogP5.52
TPSA170.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.88
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 177376822) is N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CCCN(C)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1.
What is the InChIKey of N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is SIVKMVMSQFNJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N8O6/c1-41(2,59)28-21-30-25(20-31(28)47-37(55)29-9-6-11-34(46-29)42(43,44)45)23-52(49-30)26-14-12-24(13-15-26)22-50(3)18-7-19-51(4)32-10-5-8-27-36(32)40(58)53(39(27)57)33-16-17-35(54)48-38(33)56/h5-6,8-11,20-21,23-24,26,33,59H,7,12-19,22H2,1-4H3,(H,47,55)(H,48,54,56).
What are the key properties of N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 816.88 g/mol, XLogP of 5.52, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]propyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 177376822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).