3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C51H63F2N11O11 — CID 162372350

IUPAC3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CC(=O)NCCOCCOCCOCCOCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C51H63F2N11O11/c1-54-51(70)60-14-8-41-40(30-60)47(59-64(41)35-9-15-71-16-10-35)62-13-2-3-32-25-37(38(46(52)53)27-43(32)62)33-28-57-61(29-33)31-45(66)56-12-18-73-20-22-75-24-23-74-21-19-72-17-11-55-34-4-5-36-39(26-34)50(69)63(49(36)68)42-6-7-44(65)58-48(42)67/h4-5,25-29,35,42,46,55H,2-3,6-24,30-31H2,1H3,(H,54,70)(H,56,66)(H,58,65,67)
InChIKeyMXWFWOLPKHGEPN-UHFFFAOYSA-N
MW1044.13 g/mol
LogP3.51
Rot. Bonds23

About 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 162372350) has the molecular formula C51H63F2N11O11 and a molecular weight of 1044.13 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID162372350
Molecular FormulaC51H63F2N11O11
Molecular Weight1044.13 g/mol
Exact Mass1043.47
IUPAC Name3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CC(=O)NCCOCCOCCOCCOCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C51H63F2N11O11/c1-54-51(70)60-14-8-41-40(30-60)47(59-64(41)35-9-15-71-16-10-35)62-13-2-3-32-25-37(38(46(52)53)27-43(32)62)33-28-57-61(29-33)31-45(66)56-12-18-73-20-22-75-24-23-74-21-19-72-17-11-55-34-4-5-36-39(26-34)50(69)63(49(36)68)42-6-7-44(65)58-48(42)67/h4-5,25-29,35,42,46,55H,2-3,6-24,30-31H2,1H3,(H,54,70)(H,56,66)(H,58,65,67)
InChIKeyMXWFWOLPKHGEPN-UHFFFAOYSA-N
XLogP3.51
TPSA242.05 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.13
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 162372350) is 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CC(=O)NCCOCCOCCOCCOCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is MXWFWOLPKHGEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63F2N11O11/c1-54-51(70)60-14-8-41-40(30-60)47(59-64(41)35-9-15-71-16-10-35)62-13-2-3-32-25-37(38(46(52)53)27-43(32)62)33-28-57-61(29-33)31-45(66)56-12-18-73-20-22-75-24-23-74-21-19-72-17-11-55-34-4-5-36-39(26-34)50(69)63(49(36)68)42-6-7-44(65)58-48(42)67/h4-5,25-29,35,42,46,55H,2-3,6-24,30-31H2,1H3,(H,54,70)(H,56,66)(H,58,65,67).
What are the key properties of 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 1044.13 g/mol, XLogP of 3.51, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 162372350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).