N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C42H46F3N9O5 — CID 155449228

IUPACN-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)c(C(C)(C)O)cc5n4)CC3)c21
InChIInChI=1S/C42H46F3N9O5/c1-41(2,59)28-18-30-24(16-31(28)47-38(56)29-6-4-9-35(46-29)42(43,44)45)20-53(49-30)25-12-10-23(11-13-25)19-51-21-27-17-26(51)22-52(27)32-7-5-8-33-37(32)50(3)40(58)54(33)34-14-15-36(55)48-39(34)57/h4-9,16,18,20,23,25-27,34,59H,10-15,17,19,21-22H2,1-3H3,(H,47,56)(H,48,55,57)/t23?,25?,26-,27-,34?/m1/s1
InChIKeyJCBZEUMTOYKPAM-HAUQPGOBSA-N
MW813.88 g/mol
LogP5.26
Rot. Bonds8

About N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449228) has the molecular formula C42H46F3N9O5 and a molecular weight of 813.88 g/mol. Its IUPAC name is N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155449228
Molecular FormulaC42H46F3N9O5
Molecular Weight813.88 g/mol
Exact Mass813.36
IUPAC NameN-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)c(C(C)(C)O)cc5n4)CC3)c21
InChIInChI=1S/C42H46F3N9O5/c1-41(2,59)28-18-30-24(16-31(28)47-38(56)29-6-4-9-35(46-29)42(43,44)45)20-53(49-30)25-12-10-23(11-13-25)19-51-21-27-17-26(51)22-52(27)32-7-5-8-33-37(32)50(3)40(58)54(33)34-14-15-36(55)48-39(34)57/h4-9,16,18,20,23,25-27,34,59H,10-15,17,19,21-22H2,1-3H3,(H,47,56)(H,48,55,57)/t23?,25?,26-,27-,34?/m1/s1
InChIKeyJCBZEUMTOYKPAM-HAUQPGOBSA-N
XLogP5.26
TPSA159.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.88
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]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-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449228) is N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)c(C(C)(C)O)cc5n4)CC3)c21.
What is the InChIKey of N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JCBZEUMTOYKPAM-HAUQPGOBSA-N. The full InChI is InChI=1S/C42H46F3N9O5/c1-41(2,59)28-18-30-24(16-31(28)47-38(56)29-6-4-9-35(46-29)42(43,44)45)20-53(49-30)25-12-10-23(11-13-25)19-51-21-27-17-26(51)22-52(27)32-7-5-8-33-37(32)50(3)40(58)54(33)34-14-15-36(55)48-39(34)57/h4-9,16,18,20,23,25-27,34,59H,10-15,17,19,21-22H2,1-3H3,(H,47,56)(H,48,55,57)/t23?,25?,26-,27-,34?/m1/s1.
What are the key properties of N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 813.88 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(1R,4R)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).