3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C41H40F5N7O4 — CID 163721640

IUPAC3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C41H40F5N7O4/c1-51-22-32(31-18-47-50-37(31)39(51)56)25-5-6-28(35(17-25)57-41(44,45)46)21-52-15-13-30-26(19-52)3-2-4-27(30)20-53-16-14-33(40(42,43)23-53)24-7-9-29(10-8-24)48-34-11-12-36(54)49-38(34)55/h2-10,17-18,22,33-34,48H,11-16,19-21,23H2,1H3,(H,47,50)(H,49,54,55)
InChIKeyKSCCGYIDEVXWJI-UHFFFAOYSA-N
MW789.81 g/mol
LogP6.23
Rot. Bonds9

About 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 163721640) has the molecular formula C41H40F5N7O4 and a molecular weight of 789.81 g/mol. Its IUPAC name is 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID163721640
Molecular FormulaC41H40F5N7O4
Molecular Weight789.81 g/mol
Exact Mass789.31
IUPAC Name3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C41H40F5N7O4/c1-51-22-32(31-18-47-50-37(31)39(51)56)25-5-6-28(35(17-25)57-41(44,45)46)21-52-15-13-30-26(19-52)3-2-4-27(30)20-53-16-14-33(40(42,43)23-53)24-7-9-29(10-8-24)48-34-11-12-36(54)49-38(34)55/h2-10,17-18,22,33-34,48H,11-16,19-21,23H2,1H3,(H,47,50)(H,49,54,55)
InChIKeyKSCCGYIDEVXWJI-UHFFFAOYSA-N
XLogP6.23
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.81
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]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-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 163721640) is 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCc4c(cccc4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)C(F)(F)C4)C3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O.
What is the InChIKey of 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is KSCCGYIDEVXWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N7O4/c1-51-22-32(31-18-47-50-37(31)39(51)56)25-5-6-28(35(17-25)57-41(44,45)46)21-52-15-13-30-26(19-52)3-2-4-27(30)20-53-16-14-33(40(42,43)23-53)24-7-9-29(10-8-24)48-34-11-12-36(54)49-38(34)55/h2-10,17-18,22,33-34,48H,11-16,19-21,23H2,1H3,(H,47,50)(H,49,54,55).
What are the key properties of 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 789.81 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-difluoro-1-[[2-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163721640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).