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

C36H41F3N8O5 — CID 164720713

IUPAC3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C36H41F3N8O5/c1-44-18-24(23-17-40-43-33(23)35(44)50)21-14-29(51-2)25(30(15-21)52-3)19-45-9-8-31(36(38,39)20-45)47-12-10-46(11-13-47)28-6-4-22(16-26(28)37)41-27-5-7-32(48)42-34(27)49/h4,6,14-18,27,31,41H,5,7-13,19-20H2,1-3H3,(H,40,43)(H,42,48,49)
InChIKeyNOHDHZFMBITHGO-UHFFFAOYSA-N
MW722.77 g/mol
LogP3.33
Rot. Bonds9

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

3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 164720713) has the molecular formula C36H41F3N8O5 and a molecular weight of 722.77 g/mol. Its IUPAC name is 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID164720713
Molecular FormulaC36H41F3N8O5
Molecular Weight722.77 g/mol
Exact Mass722.32
IUPAC Name3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C36H41F3N8O5/c1-44-18-24(23-17-40-43-33(23)35(44)50)21-14-29(51-2)25(30(15-21)52-3)19-45-9-8-31(36(38,39)20-45)47-12-10-46(11-13-47)28-6-4-22(16-26(28)37)41-27-5-7-32(48)42-34(27)49/h4,6,14-18,27,31,41H,5,7-13,19-20H2,1-3H3,(H,40,43)(H,42,48,49)
InChIKeyNOHDHZFMBITHGO-UHFFFAOYSA-N
XLogP3.33
TPSA137.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.77
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 164720713) is 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.
What is the InChIKey of 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is NOHDHZFMBITHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8O5/c1-44-18-24(23-17-40-43-33(23)35(44)50)21-14-29(51-2)25(30(15-21)52-3)19-45-9-8-31(36(38,39)20-45)47-12-10-46(11-13-47)28-6-4-22(16-26(28)37)41-27-5-7-32(48)42-34(27)49/h4,6,14-18,27,31,41H,5,7-13,19-20H2,1-3H3,(H,40,43)(H,42,48,49).
What are the key properties of 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 722.77 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164720713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).