N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H40F3N9O7 — CID 175664354

IUPACN-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CC4CCC(C3)N4CC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H40F3N9O7/c1-60-33-19-30-22(15-31(33)46-37(56)29-3-2-4-34(45-29)41(42,43)44)20-52(48-30)26-16-24-5-6-25(17-26)51(24)21-36(55)50-13-11-49(12-14-50)23-7-8-27-28(18-23)40(59)53(39(27)58)32-9-10-35(54)47-38(32)57/h2-4,7-8,15,18-20,24-26,32H,5-6,9-14,16-17,21H2,1H3,(H,46,56)(H,47,54,57)
InChIKeyGMWKRDMVTBWMMN-UHFFFAOYSA-N
MW827.82 g/mol
LogP3.63
Rot. Bonds8

About N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175664354) has the molecular formula C41H40F3N9O7 and a molecular weight of 827.82 g/mol. Its IUPAC name is N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175664354
Molecular FormulaC41H40F3N9O7
Molecular Weight827.82 g/mol
Exact Mass827.30
IUPAC NameN-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CC4CCC(C3)N4CC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H40F3N9O7/c1-60-33-19-30-22(15-31(33)46-37(56)29-3-2-4-34(45-29)41(42,43)44)20-52(48-30)26-16-24-5-6-25(17-26)51(24)21-36(55)50-13-11-49(12-14-50)23-7-8-27-28(18-23)40(59)53(39(27)58)32-9-10-35(54)47-38(32)57/h2-4,7-8,15,18-20,24-26,32H,5-6,9-14,16-17,21H2,1H3,(H,46,56)(H,47,54,57)
InChIKeyGMWKRDMVTBWMMN-UHFFFAOYSA-N
XLogP3.63
TPSA179.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.82
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-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-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 175664354) is N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CC4CCC(C3)N4CC(=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is GMWKRDMVTBWMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N9O7/c1-60-33-19-30-22(15-31(33)46-37(56)29-3-2-4-34(45-29)41(42,43)44)20-52(48-30)26-16-24-5-6-25(17-26)51(24)21-36(55)50-13-11-49(12-14-50)23-7-8-27-28(18-23)40(59)53(39(27)58)32-9-10-35(54)47-38(32)57/h2-4,7-8,15,18-20,24-26,32H,5-6,9-14,16-17,21H2,1H3,(H,46,56)(H,47,54,57).
What are the key properties of N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 827.82 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175664354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).