N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C39H40F3N9O6 — CID 175664358

IUPACN-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C39H40F3N9O6/c1-57-32-19-29-24(18-30(32)44-36(54)28-3-2-4-33(43-28)39(40,41)42)21-51(46-29)25-9-11-47(12-10-25)22-35(53)49-15-13-48(14-16-49)26-5-6-27-23(17-26)20-50(38(27)56)31-7-8-34(52)45-37(31)55/h2-6,17-19,21,25,31H,7-16,20,22H2,1H3,(H,44,54)(H,45,52,55)
InChIKeySDSNWSMPLRGYGM-UHFFFAOYSA-N
MW787.80 g/mol
LogP3.46
Rot. Bonds8

About N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175664358) has the molecular formula C39H40F3N9O6 and a molecular weight of 787.80 g/mol. Its IUPAC name is N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175664358
Molecular FormulaC39H40F3N9O6
Molecular Weight787.80 g/mol
Exact Mass787.31
IUPAC NameN-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C39H40F3N9O6/c1-57-32-19-29-24(18-30(32)44-36(54)28-3-2-4-33(43-28)39(40,41)42)21-51(46-29)25-9-11-47(12-10-25)22-35(53)49-15-13-48(14-16-49)26-5-6-27-23(17-26)20-50(38(27)56)31-7-8-34(52)45-37(31)55/h2-6,17-19,21,25,31H,7-16,20,22H2,1H3,(H,44,54)(H,45,52,55)
InChIKeySDSNWSMPLRGYGM-UHFFFAOYSA-N
XLogP3.46
TPSA162.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 175664358) is N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is SDSNWSMPLRGYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N9O6/c1-57-32-19-29-24(18-30(32)44-36(54)28-3-2-4-33(43-28)39(40,41)42)21-51(46-29)25-9-11-47(12-10-25)22-35(53)49-15-13-48(14-16-49)26-5-6-27-23(17-26)20-50(38(27)56)31-7-8-34(52)45-37(31)55/h2-6,17-19,21,25,31H,7-16,20,22H2,1H3,(H,44,54)(H,45,52,55).
What are the key properties of N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 787.80 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175664358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).