3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H53FN10O3S — CID 167308744

IUPAC3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NCc4ccc(N5CCC(N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C45H53FN10O3S/c1-45(47)13-17-55(18-14-45)40-27-50-42(28-49-40)60-35-4-2-3-32(24-35)48-26-30-5-8-38(37(46)23-30)54-15-11-33(12-16-54)52-19-21-53(22-20-52)34-7-6-31-29-56(44(59)36(31)25-34)39-9-10-41(57)51-43(39)58/h2-8,23-25,27-28,33,39,48H,9-22,26,29,47H2,1H3,(H,51,57,58)
InChIKeyGYTFQJLHXYBQEY-UHFFFAOYSA-N
MW833.05 g/mol
LogP5.25
Rot. Bonds10

About 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167308744) has the molecular formula C45H53FN10O3S and a molecular weight of 833.05 g/mol. Its IUPAC name is 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167308744
Molecular FormulaC45H53FN10O3S
Molecular Weight833.05 g/mol
Exact Mass832.40
IUPAC Name3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NCc4ccc(N5CCC(N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C45H53FN10O3S/c1-45(47)13-17-55(18-14-45)40-27-50-42(28-49-40)60-35-4-2-3-32(24-35)48-26-30-5-8-38(37(46)23-30)54-15-11-33(12-16-54)52-19-21-53(22-20-52)34-7-6-31-29-56(44(59)36(31)25-34)39-9-10-41(57)51-43(39)58/h2-8,23-25,27-28,33,39,48H,9-22,26,29,47H2,1H3,(H,51,57,58)
InChIKeyGYTFQJLHXYBQEY-UHFFFAOYSA-N
XLogP5.25
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167308744) is 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(N)CCN(c2cnc(Sc3cccc(NCc4ccc(N5CCC(N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)c(F)c4)c3)cn2)CC1.
What is the InChIKey of 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GYTFQJLHXYBQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53FN10O3S/c1-45(47)13-17-55(18-14-45)40-27-50-42(28-49-40)60-35-4-2-3-32(24-35)48-26-30-5-8-38(37(46)23-30)54-15-11-33(12-16-54)52-19-21-53(22-20-52)34-7-6-31-29-56(44(59)36(31)25-34)39-9-10-41(57)51-43(39)58/h2-8,23-25,27-28,33,39,48H,9-22,26,29,47H2,1H3,(H,51,57,58).
What are the key properties of 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 833.05 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[1-[4-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]methyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167308744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).