N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H57F2N11O5 — CID 160814517

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(CCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C45H57F2N11O5/c1-27-23-55(24-28(2)63-27)37-18-21-56-42(50-37)33(22-48-56)43(60)49-34-26-57(52-39(34)41(46)47)32-12-10-30(11-13-32)25-54-19-16-29(17-20-54)6-4-7-31-8-5-9-35-40(31)53(3)45(62)58(35)36-14-15-38(59)51-44(36)61/h5,8-9,18,21-22,26-30,32,36,41H,4,6-7,10-17,19-20,23-25H2,1-3H3,(H,49,60)(H,51,59,61)/t27-,28+,30?,32?,36?
InChIKeySESPTPFMYIXJLC-DWANMKJASA-N
MW870.02 g/mol
LogP5.83
Rot. Bonds12

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 160814517) has the molecular formula C45H57F2N11O5 and a molecular weight of 870.02 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID160814517
Molecular FormulaC45H57F2N11O5
Molecular Weight870.02 g/mol
Exact Mass869.45
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(CCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C45H57F2N11O5/c1-27-23-55(24-28(2)63-27)37-18-21-56-42(50-37)33(22-48-56)43(60)49-34-26-57(52-39(34)41(46)47)32-12-10-30(11-13-32)25-54-19-16-29(17-20-54)6-4-7-31-8-5-9-35-40(31)53(3)45(62)58(35)36-14-15-38(59)51-44(36)61/h5,8-9,18,21-22,26-30,32,36,41H,4,6-7,10-17,19-20,23-25H2,1-3H3,(H,49,60)(H,51,59,61)/t27-,28+,30?,32?,36?
InChIKeySESPTPFMYIXJLC-DWANMKJASA-N
XLogP5.83
TPSA165.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.02
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 160814517) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(CCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)C[C@H](C)O1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SESPTPFMYIXJLC-DWANMKJASA-N. The full InChI is InChI=1S/C45H57F2N11O5/c1-27-23-55(24-28(2)63-27)37-18-21-56-42(50-37)33(22-48-56)43(60)49-34-26-57(52-39(34)41(46)47)32-12-10-30(11-13-32)25-54-19-16-29(17-20-54)6-4-7-31-8-5-9-35-40(31)53(3)45(62)58(35)36-14-15-38(59)51-44(36)61/h5,8-9,18,21-22,26-30,32,36,41H,4,6-7,10-17,19-20,23-25H2,1-3H3,(H,49,60)(H,51,59,61)/t27-,28+,30?,32?,36?.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 870.02 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 160814517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).