3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C46H55F2N11O5 — CID 154690078

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C46H55F2N11O5/c1-49-45(63)55-23-18-35-34(28-55)43(56-20-9-10-29-24-32(30-26-50-53(2)27-30)33(42(47)48)25-39(29)56)52-59(35)31-16-21-54(22-17-31)41(61)13-5-3-4-8-19-57-36-11-6-7-12-37(36)58(46(57)64)38-14-15-40(60)51-44(38)62/h6-7,11-12,24-27,31,38,42H,3-5,8-10,13-23,28H2,1-2H3,(H,49,63)(H,51,60,62)
InChIKeyZEHXDJYTQNDZCI-UHFFFAOYSA-N
MW880.01 g/mol
LogP5.91
Rot. Bonds12

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 154690078) has the molecular formula C46H55F2N11O5 and a molecular weight of 880.01 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID154690078
Molecular FormulaC46H55F2N11O5
Molecular Weight880.01 g/mol
Exact Mass879.44
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C46H55F2N11O5/c1-49-45(63)55-23-18-35-34(28-55)43(56-20-9-10-29-24-32(30-26-50-53(2)27-30)33(42(47)48)25-39(29)56)52-59(35)31-16-21-54(22-17-31)41(61)13-5-3-4-8-19-57-36-11-6-7-12-37(36)58(46(57)64)38-14-15-40(60)51-44(38)62/h6-7,11-12,24-27,31,38,42H,3-5,8-10,13-23,28H2,1-2H3,(H,49,63)(H,51,60,62)
InChIKeyZEHXDJYTQNDZCI-UHFFFAOYSA-N
XLogP5.91
TPSA164.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.01
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 154690078) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is ZEHXDJYTQNDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F2N11O5/c1-49-45(63)55-23-18-35-34(28-55)43(56-20-9-10-29-24-32(30-26-50-53(2)27-30)33(42(47)48)25-39(29)56)52-59(35)31-16-21-54(22-17-31)41(61)13-5-3-4-8-19-57-36-11-6-7-12-37(36)58(46(57)64)38-14-15-40(60)51-44(38)62/h6-7,11-12,24-27,31,38,42H,3-5,8-10,13-23,28H2,1-2H3,(H,49,63)(H,51,60,62).
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 880.01 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[7-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]heptanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 154690078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).