N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C45H51F3N10O5 — CID 155449305

IUPACN-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(N4C[C@@H]5C[C@H]4CO5)cc3n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C45H51F3N10O5/c1-53(28-15-17-55(18-16-28)35-6-4-7-36-41(35)54(2)44(62)58(36)37-13-14-40(59)51-43(37)61)22-26-9-11-29(12-10-26)57-23-27-19-34(50-42(60)32-5-3-8-39(49-32)45(46,47)48)38(21-33(27)52-57)56-24-31-20-30(56)25-63-31/h3-8,19,21,23,26,28-31,37H,9-18,20,22,24-25H2,1-2H3,(H,50,60)(H,51,59,61)/t26?,29?,30-,31-,37?/m0/s1
InChIKeyCQHLROLMEJOZKL-UGGXFVHMSA-N
MW868.96 g/mol
LogP5.64
Rot. Bonds9

About N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449305) has the molecular formula C45H51F3N10O5 and a molecular weight of 868.96 g/mol. Its IUPAC name is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155449305
Molecular FormulaC45H51F3N10O5
Molecular Weight868.96 g/mol
Exact Mass868.40
IUPAC NameN-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(N4C[C@@H]5C[C@H]4CO5)cc3n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C45H51F3N10O5/c1-53(28-15-17-55(18-16-28)35-6-4-7-36-41(35)54(2)44(62)58(36)37-13-14-40(59)51-43(37)61)22-26-9-11-29(12-10-26)57-23-27-19-34(50-42(60)32-5-3-8-39(49-32)45(46,47)48)38(21-33(27)52-57)56-24-31-20-30(56)25-63-31/h3-8,19,21,23,26,28-31,37H,9-18,20,22,24-25H2,1-2H3,(H,50,60)(H,51,59,61)/t26?,29?,30-,31-,37?/m0/s1
InChIKeyCQHLROLMEJOZKL-UGGXFVHMSA-N
XLogP5.64
TPSA151.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.96
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449305) is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(N4C[C@@H]5C[C@H]4CO5)cc3n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is CQHLROLMEJOZKL-UGGXFVHMSA-N. The full InChI is InChI=1S/C45H51F3N10O5/c1-53(28-15-17-55(18-16-28)35-6-4-7-36-41(35)54(2)44(62)58(36)37-13-14-40(59)51-43(37)61)22-26-9-11-29(12-10-26)57-23-27-19-34(50-42(60)32-5-3-8-39(49-32)45(46,47)48)38(21-33(27)52-57)56-24-31-20-30(56)25-63-31/h3-8,19,21,23,26,28-31,37H,9-18,20,22,24-25H2,1-2H3,(H,50,60)(H,51,59,61)/t26?,29?,30-,31-,37?/m0/s1.
What are the key properties of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 868.96 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).