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

C41H46F3N9O5 — CID 155438499

IUPACN-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CNCC4CCN(c5cccc6c5n(C)c(=O)n6[C@H]5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H46F3N9O5/c1-50-37-31(6-4-7-32(37)53(40(50)57)33-13-14-36(54)48-39(33)56)51-17-15-25(16-18-51)22-45-21-24-9-11-27(12-10-24)52-23-26-19-30(34(58-2)20-29(26)49-52)47-38(55)28-5-3-8-35(46-28)41(42,43)44/h3-8,19-20,23-25,27,33,45H,9-18,21-22H2,1-2H3,(H,47,55)(H,48,54,56)/t24?,27?,33-/m0/s1
InChIKeyRXHUQFPEEYNXNT-CMYVPTINSA-N
MW801.87 g/mol
LogP5.58
Rot. Bonds10

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

N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155438499) has the molecular formula C41H46F3N9O5 and a molecular weight of 801.87 g/mol. Its IUPAC name is N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155438499
Molecular FormulaC41H46F3N9O5
Molecular Weight801.87 g/mol
Exact Mass801.36
IUPAC NameN-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CNCC4CCN(c5cccc6c5n(C)c(=O)n6[C@H]5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H46F3N9O5/c1-50-37-31(6-4-7-32(37)53(40(50)57)33-13-14-36(54)48-39(33)56)51-17-15-25(16-18-51)22-45-21-24-9-11-27(12-10-24)52-23-26-19-30(34(58-2)20-29(26)49-52)47-38(55)28-5-3-8-35(46-28)41(42,43)44/h3-8,19-20,23-25,27,33,45H,9-18,21-22H2,1-2H3,(H,47,55)(H,48,54,56)/t24?,27?,33-/m0/s1
InChIKeyRXHUQFPEEYNXNT-CMYVPTINSA-N
XLogP5.58
TPSA157.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.87
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-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-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155438499) is N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(CNCC4CCN(c5cccc6c5n(C)c(=O)n6[C@H]5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RXHUQFPEEYNXNT-CMYVPTINSA-N. The full InChI is InChI=1S/C41H46F3N9O5/c1-50-37-31(6-4-7-32(37)53(40(50)57)33-13-14-36(54)48-39(33)56)51-17-15-25(16-18-51)22-45-21-24-9-11-27(12-10-24)52-23-26-19-30(34(58-2)20-29(26)49-52)47-38(55)28-5-3-8-35(46-28)41(42,43)44/h3-8,19-20,23-25,27,33,45H,9-18,21-22H2,1-2H3,(H,47,55)(H,48,54,56)/t24?,27?,33-/m0/s1.
What are the key properties of N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 801.87 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[1-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155438499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).