5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H41F2N9O6 — CID 177190870

IUPAC5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIInChI=1S/C41H41F2N9O6/c1-22(53)49-15-11-32-31(21-49)37(50-12-3-4-23-16-28(25-19-44-47(2)20-25)29(36(42)43)18-34(23)50)46-52(32)26-9-13-48(14-10-26)39(56)24-5-6-27-30(17-24)41(58)51(40(27)57)33-7-8-35(54)45-38(33)55/h5-6,16-20,26,33,36H,3-4,7-15,21H2,1-2H3,(H,45,54,55)
InChIKeyXXXDSEGLTLSYLY-UHFFFAOYSA-N
MW793.83 g/mol
LogP4.09
Rot. Bonds6

About 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177190870) has the molecular formula C41H41F2N9O6 and a molecular weight of 793.83 g/mol. Its IUPAC name is 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID177190870
Molecular FormulaC41H41F2N9O6
Molecular Weight793.83 g/mol
Exact Mass793.31
IUPAC Name5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIInChI=1S/C41H41F2N9O6/c1-22(53)49-15-11-32-31(21-49)37(50-12-3-4-23-16-28(25-19-44-47(2)20-25)29(36(42)43)18-34(23)50)46-52(32)26-9-13-48(14-10-26)39(56)24-5-6-27-30(17-24)41(58)51(40(27)57)33-7-8-35(54)45-38(33)55/h5-6,16-20,26,33,36H,3-4,7-15,21H2,1-2H3,(H,45,54,55)
InChIKeyXXXDSEGLTLSYLY-UHFFFAOYSA-N
XLogP4.09
TPSA163.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177190870) is 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.
What is the InChIKey of 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is XXXDSEGLTLSYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N9O6/c1-22(53)49-15-11-32-31(21-49)37(50-12-3-4-23-16-28(25-19-44-47(2)20-25)29(36(42)43)18-34(23)50)46-52(32)26-9-13-48(14-10-26)39(56)24-5-6-27-30(17-24)41(58)51(40(27)57)33-7-8-35(54)45-38(33)55/h5-6,16-20,26,33,36H,3-4,7-15,21H2,1-2H3,(H,45,54,55).
What are the key properties of 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 793.83 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177190870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).