3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C37H41F4N7O4 — CID 159226765

IUPAC3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C37H41F4N7O4/c1-46-19-27(26-18-42-45-34(26)36(46)51)22-15-30(38)28(32(16-22)52-2)20-47-11-9-24(10-12-47)48-13-7-21(8-14-48)25-4-3-23(17-29(25)37(39,40)41)43-31-5-6-33(49)44-35(31)50/h3-4,15-19,21,24,31,43H,5-14,20H2,1-2H3,(H,42,45)(H,44,49,50)
InChIKeyKSJPXDSSJMYQKY-UHFFFAOYSA-N
MW723.77 g/mol
LogP5.16
Rot. Bonds8

About 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 159226765) has the molecular formula C37H41F4N7O4 and a molecular weight of 723.77 g/mol. Its IUPAC name is 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID159226765
Molecular FormulaC37H41F4N7O4
Molecular Weight723.77 g/mol
Exact Mass723.32
IUPAC Name3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C37H41F4N7O4/c1-46-19-27(26-18-42-45-34(26)36(46)51)22-15-30(38)28(32(16-22)52-2)20-47-11-9-24(10-12-47)48-13-7-21(8-14-48)25-4-3-23(17-29(25)37(39,40)41)43-31-5-6-33(49)44-35(31)50/h3-4,15-19,21,24,31,43H,5-14,20H2,1-2H3,(H,42,45)(H,44,49,50)
InChIKeyKSJPXDSSJMYQKY-UHFFFAOYSA-N
XLogP5.16
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.77
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 159226765) is 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is KSJPXDSSJMYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F4N7O4/c1-46-19-27(26-18-42-45-34(26)36(46)51)22-15-30(38)28(32(16-22)52-2)20-47-11-9-24(10-12-47)48-13-7-21(8-14-48)25-4-3-23(17-29(25)37(39,40)41)43-31-5-6-33(49)44-35(31)50/h3-4,15-19,21,24,31,43H,5-14,20H2,1-2H3,(H,42,45)(H,44,49,50).
What are the key properties of 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 723.77 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 159226765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).