3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione

C37H43F2N9O6 — CID 164719781

IUPAC3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCN(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C37H43F2N9O6/c1-44-19-25(24-18-40-43-34(24)37(44)52)22-14-30(53-2)26(31(15-22)54-3)20-45-6-10-47(11-7-45)33(50)21-46-8-12-48(13-9-46)35-27(38)16-23(17-28(35)39)41-29-4-5-32(49)42-36(29)51/h14-19,29,41H,4-13,20-21H2,1-3H3,(H,40,43)(H,42,49,51)
InChIKeyDLXWVGMYLHOFEG-UHFFFAOYSA-N
MW747.80 g/mol
LogP1.91
Rot. Bonds10

About 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione (PubChem CID 164719781) has the molecular formula C37H43F2N9O6 and a molecular weight of 747.80 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
PubChem CID164719781
Molecular FormulaC37H43F2N9O6
Molecular Weight747.80 g/mol
Exact Mass747.33
IUPAC Name3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCN(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C37H43F2N9O6/c1-44-19-25(24-18-40-43-34(24)37(44)52)22-14-30(53-2)26(31(15-22)54-3)20-45-6-10-47(11-7-45)33(50)21-46-8-12-48(13-9-46)35-27(38)16-23(17-28(35)39)41-29-4-5-32(49)42-36(29)51/h14-19,29,41H,4-13,20-21H2,1-3H3,(H,40,43)(H,42,49,51)
InChIKeyDLXWVGMYLHOFEG-UHFFFAOYSA-N
XLogP1.91
TPSA157.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.80
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione (CID 164719781) is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCN(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
The InChIKey is DLXWVGMYLHOFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N9O6/c1-44-19-25(24-18-40-43-34(24)37(44)52)22-14-30(53-2)26(31(15-22)54-3)20-45-6-10-47(11-7-45)33(50)21-46-8-12-48(13-9-46)35-27(38)16-23(17-28(35)39)41-29-4-5-32(49)42-36(29)51/h14-19,29,41H,4-13,20-21H2,1-3H3,(H,40,43)(H,42,49,51).
What are the key properties of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione has a molecular weight of 747.80 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164719781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).