N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C40H39F3N8O7 — CID 175664348

IUPACN-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCN(CC(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H39F3N8O7/c1-58-34-20-30-23(17-31(34)45-37(55)29-3-2-4-35(44-29)40(41,42)43)21-50(46-30)24-9-11-47(12-10-24)22-36(54)49-15-13-48(14-16-49)25-5-7-27-28(18-25)39(57)51(38(27)56)32-8-6-26(52)19-33(32)53/h2-5,7,17-18,20-21,24,32H,6,8-16,19,22H2,1H3,(H,45,55)
InChIKeyASSVXLKAJGFQST-UHFFFAOYSA-N
MW800.80 g/mol
LogP3.98
Rot. Bonds8

About N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175664348) has the molecular formula C40H39F3N8O7 and a molecular weight of 800.80 g/mol. Its IUPAC name is N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175664348
Molecular FormulaC40H39F3N8O7
Molecular Weight800.80 g/mol
Exact Mass800.29
IUPAC NameN-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCN(CC(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H39F3N8O7/c1-58-34-20-30-23(17-31(34)45-37(55)29-3-2-4-35(44-29)40(41,42)43)21-50(46-30)24-9-11-47(12-10-24)22-36(54)49-15-13-48(14-16-49)25-5-7-27-28(18-25)39(57)51(38(27)56)32-8-6-26(52)19-33(32)53/h2-5,7,17-18,20-21,24,32H,6,8-16,19,22H2,1H3,(H,45,55)
InChIKeyASSVXLKAJGFQST-UHFFFAOYSA-N
XLogP3.98
TPSA167.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-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-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 175664348) is N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCN(CC(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)CC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ASSVXLKAJGFQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N8O7/c1-58-34-20-30-23(17-31(34)45-37(55)29-3-2-4-35(44-29)40(41,42)43)21-50(46-30)24-9-11-47(12-10-24)22-36(54)49-15-13-48(14-16-49)25-5-7-27-28(18-25)39(57)51(38(27)56)32-8-6-26(52)19-33(32)53/h2-5,7,17-18,20-21,24,32H,6,8-16,19,22H2,1H3,(H,45,55).
What are the key properties of N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 800.80 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-[4-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175664348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).