N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C39H42F3N9O6 — CID 155449097

IUPACN-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(C(=O)N4CCN(c5cccc6c5N(C)C(O)N6C5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C39H42F3N9O6/c1-47-34-28(6-4-7-29(34)51(38(47)56)30-13-14-33(52)45-36(30)54)48-15-17-49(18-16-48)37(55)22-9-11-24(12-10-22)50-21-23-19-27(31(57-2)20-26(23)46-50)44-35(53)25-5-3-8-32(43-25)39(40,41)42/h3-8,19-22,24,30,38,56H,9-18H2,1-2H3,(H,44,53)(H,45,52,54)
InChIKeyPKVGGDXFEBMTSP-UHFFFAOYSA-N
MW789.82 g/mol
LogP4.13
Rot. Bonds7

About N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449097) has the molecular formula C39H42F3N9O6 and a molecular weight of 789.82 g/mol. Its IUPAC name is N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155449097
Molecular FormulaC39H42F3N9O6
Molecular Weight789.82 g/mol
Exact Mass789.32
IUPAC NameN-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(C(=O)N4CCN(c5cccc6c5N(C)C(O)N6C5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C39H42F3N9O6/c1-47-34-28(6-4-7-29(34)51(38(47)56)30-13-14-33(52)45-36(30)54)48-15-17-49(18-16-48)37(55)22-9-11-24(12-10-22)50-21-23-19-27(31(57-2)20-26(23)46-50)44-35(53)25-5-3-8-32(43-25)39(40,41)42/h3-8,19-22,24,30,38,56H,9-18H2,1-2H3,(H,44,53)(H,45,52,54)
InChIKeyPKVGGDXFEBMTSP-UHFFFAOYSA-N
XLogP4.13
TPSA165.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.82
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]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-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449097) is N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(C(=O)N4CCN(c5cccc6c5N(C)C(O)N6C5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is PKVGGDXFEBMTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N9O6/c1-47-34-28(6-4-7-29(34)51(38(47)56)30-13-14-33(52)45-36(30)54)48-15-17-49(18-16-48)37(55)22-9-11-24(12-10-22)50-21-23-19-27(31(57-2)20-26(23)46-50)44-35(53)25-5-3-8-32(43-25)39(40,41)42/h3-8,19-22,24,30,38,56H,9-18H2,1-2H3,(H,44,53)(H,45,52,54).
What are the key properties of N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 789.82 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperazine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).