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

C45H53F2N11O5 — CID 154690316

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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)CCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C45H53F2N11O5/c1-48-44(62)54-22-17-34-33(27-54)42(55-19-8-9-28-23-31(29-25-49-52(2)26-29)32(41(46)47)24-38(28)55)51-58(34)30-15-20-53(21-16-30)40(60)12-4-3-7-18-56-35-10-5-6-11-36(35)57(45(56)63)37-13-14-39(59)50-43(37)61/h5-6,10-11,23-26,30,37,41H,3-4,7-9,12-22,27H2,1-2H3,(H,48,62)(H,50,59,61)
InChIKeyDMKKDLWHUXQSNX-UHFFFAOYSA-N
MW865.99 g/mol
LogP5.52
Rot. Bonds11

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 154690316) has the molecular formula C45H53F2N11O5 and a molecular weight of 865.99 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID154690316
Molecular FormulaC45H53F2N11O5
Molecular Weight865.99 g/mol
Exact Mass865.42
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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)CCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C45H53F2N11O5/c1-48-44(62)54-22-17-34-33(27-54)42(55-19-8-9-28-23-31(29-25-49-52(2)26-29)32(41(46)47)24-38(28)55)51-58(34)30-15-20-53(21-16-30)40(60)12-4-3-7-18-56-35-10-5-6-11-36(35)57(45(56)63)37-13-14-39(59)50-43(37)61/h5-6,10-11,23-26,30,37,41H,3-4,7-9,12-22,27H2,1-2H3,(H,48,62)(H,50,59,61)
InChIKeyDMKKDLWHUXQSNX-UHFFFAOYSA-N
XLogP5.52
TPSA164.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.99
LogP ≤ 55.52
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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 154690316) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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)CCCCCn3c(=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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is DMKKDLWHUXQSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F2N11O5/c1-48-44(62)54-22-17-34-33(27-54)42(55-19-8-9-28-23-31(29-25-49-52(2)26-29)32(41(46)47)24-38(28)55)51-58(34)30-15-20-53(21-16-30)40(60)12-4-3-7-18-56-35-10-5-6-11-36(35)57(45(56)63)37-13-14-39(59)50-43(37)61/h5-6,10-11,23-26,30,37,41H,3-4,7-9,12-22,27H2,1-2H3,(H,48,62)(H,50,59,61).
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 865.99 g/mol, XLogP of 5.52, 11 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-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 154690316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).