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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C39H45F3N8O6 — CID 158326731

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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H45F3N8O6/c1-47-21-27(26-20-43-46-36(26)38(47)54)24-17-32(55-2)28(33(18-24)56-3)22-48-12-14-50(15-13-48)35(52)16-23-8-10-49(11-9-23)31-6-4-25(19-29(31)39(40,41)42)44-30-5-7-34(51)45-37(30)53/h4,6,17-21,23,30,44H,5,7-16,22H2,1-3H3,(H,43,46)(H,45,51,53)
InChIKeyGPMPPMGGRIWLPL-UHFFFAOYSA-N
MW778.83 g/mol
LogP4.13
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]piperidin-1-yl]-3-(trifluoromethyl)anilino]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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 158326731) has the molecular formula C39H45F3N8O6 and a molecular weight of 778.83 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]piperidin-1-yl]-3-(trifluoromethyl)anilino]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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID158326731
Molecular FormulaC39H45F3N8O6
Molecular Weight778.83 g/mol
Exact Mass778.34
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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H45F3N8O6/c1-47-21-27(26-20-43-46-36(26)38(47)54)24-17-32(55-2)28(33(18-24)56-3)22-48-12-14-50(15-13-48)35(52)16-23-8-10-49(11-9-23)31-6-4-25(19-29(31)39(40,41)42)44-30-5-7-34(51)45-37(30)53/h4,6,17-21,23,30,44H,5,7-16,22H2,1-3H3,(H,43,46)(H,45,51,53)
InChIKeyGPMPPMGGRIWLPL-UHFFFAOYSA-N
XLogP4.13
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.83
LogP ≤ 54.13
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-[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]piperidin-1-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-[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]piperidin-1-yl]-3-(trifluoromethyl)anilino]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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 158326731) 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]piperidin-1-yl]-3-(trifluoromethyl)anilino]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]piperidin-1-yl]-3-(trifluoromethyl)anilino]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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is GPMPPMGGRIWLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O6/c1-47-21-27(26-20-43-46-36(26)38(47)54)24-17-32(55-2)28(33(18-24)56-3)22-48-12-14-50(15-13-48)35(52)16-23-8-10-49(11-9-23)31-6-4-25(19-29(31)39(40,41)42)44-30-5-7-34(51)45-37(30)53/h4,6,17-21,23,30,44H,5,7-16,22H2,1-3H3,(H,43,46)(H,45,51,53).
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]piperidin-1-yl]-3-(trifluoromethyl)anilino]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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 778.83 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 158326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).