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

C37H45FN8O4 — CID 164719663

IUPAC3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCN(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C37H45FN8O4/c1-43-22-29(28-21-39-42-35(28)37(43)49)26-19-31(38)30(33(20-26)50-2)23-46-17-15-45(16-18-46)14-13-44-11-9-25(10-12-44)24-3-5-27(6-4-24)40-32-7-8-34(47)41-36(32)48/h3-6,19-22,25,32,40H,7-18,23H2,1-2H3,(H,39,42)(H,41,47,48)
InChIKeyGQFSAACFEWNDNN-UHFFFAOYSA-N
MW684.82 g/mol
LogP3.29
Rot. Bonds10

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

3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164719663) has the molecular formula C37H45FN8O4 and a molecular weight of 684.82 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID164719663
Molecular FormulaC37H45FN8O4
Molecular Weight684.82 g/mol
Exact Mass684.35
IUPAC Name3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCN(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C37H45FN8O4/c1-43-22-29(28-21-39-42-35(28)37(43)49)26-19-31(38)30(33(20-26)50-2)23-46-17-15-45(16-18-46)14-13-44-11-9-25(10-12-44)24-3-5-27(6-4-24)40-32-7-8-34(47)41-36(32)48/h3-6,19-22,25,32,40H,7-18,23H2,1-2H3,(H,39,42)(H,41,47,48)
InChIKeyGQFSAACFEWNDNN-UHFFFAOYSA-N
XLogP3.29
TPSA127.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.82
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164719663) is 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCN(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is GQFSAACFEWNDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN8O4/c1-43-22-29(28-21-39-42-35(28)37(43)49)26-19-31(38)30(33(20-26)50-2)23-46-17-15-45(16-18-46)14-13-44-11-9-25(10-12-44)24-3-5-27(6-4-24)40-32-7-8-34(47)41-36(32)48/h3-6,19-22,25,32,40H,7-18,23H2,1-2H3,(H,39,42)(H,41,47,48).
What are the key properties of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 684.82 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).