2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid

C42H39F3N8O8 — CID 175664392

IUPAC2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(C(=O)N5CCC6(CC5)CC(n5cc7cc(NC(=O)c8cccc(C(F)(F)F)n8)c(C(=O)O)cc7n5)C6)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H39F3N8O8/c43-42(44,45)33-3-1-2-29(46-33)35(55)47-31-16-23-21-52(49-30(23)18-28(31)40(60)61)25-19-41(20-25)10-14-51(15-11-41)37(57)22-8-12-50(13-9-22)24-4-5-26-27(17-24)39(59)53(38(26)58)32-6-7-34(54)48-36(32)56/h1-5,16-18,21-22,25,32H,6-15,19-20H2,(H,47,55)(H,60,61)(H,48,54,56)
InChIKeyCMHPHSMEAOUKOK-UHFFFAOYSA-N
MW840.82 g/mol
LogP4.66
Rot. Bonds7

About 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid

2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid (PubChem CID 175664392) has the molecular formula C42H39F3N8O8 and a molecular weight of 840.82 g/mol. Its IUPAC name is 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid
PubChem CID175664392
Molecular FormulaC42H39F3N8O8
Molecular Weight840.82 g/mol
Exact Mass840.28
IUPAC Name2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(C(=O)N5CCC6(CC5)CC(n5cc7cc(NC(=O)c8cccc(C(F)(F)F)n8)c(C(=O)O)cc7n5)C6)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C42H39F3N8O8/c43-42(44,45)33-3-1-2-29(46-33)35(55)47-31-16-23-21-52(49-30(23)18-28(31)40(60)61)25-19-41(20-25)10-14-51(15-11-41)37(57)22-8-12-50(13-9-22)24-4-5-26-27(17-24)39(59)53(38(26)58)32-6-7-34(54)48-36(32)56/h1-5,16-18,21-22,25,32H,6-15,19-20H2,(H,47,55)(H,60,61)(H,48,54,56)
InChIKeyCMHPHSMEAOUKOK-UHFFFAOYSA-N
XLogP4.66
TPSA204.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.82
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid?
The IUPAC name of 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid (CID 175664392) is 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid.
What is the SMILES notation for 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid?
The canonical SMILES for 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid is O=C1CCC(N2C(=O)c3ccc(N4CCC(C(=O)N5CCC6(CC5)CC(n5cc7cc(NC(=O)c8cccc(C(F)(F)F)n8)c(C(=O)O)cc7n5)C6)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid?
The InChIKey is CMHPHSMEAOUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F3N8O8/c43-42(44,45)33-3-1-2-29(46-33)35(55)47-31-16-23-21-52(49-30(23)18-28(31)40(60)61)25-19-41(20-25)10-14-51(15-11-41)37(57)22-8-12-50(13-9-22)24-4-5-26-27(17-24)39(59)53(38(26)58)32-6-7-34(54)48-36(32)56/h1-5,16-18,21-22,25,32H,6-15,19-20H2,(H,47,55)(H,60,61)(H,48,54,56).
What are the key properties of 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid?
2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid has a molecular weight of 840.82 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylic acid is sourced from PubChem (CID 175664392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).