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

C45H57F2N11O6 — CID 146599280

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]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(OCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C45H57F2N11O6/c1-27-23-55(24-28(2)64-27)37-17-20-56-42(50-37)33(22-48-56)43(60)49-34-26-57(52-39(34)41(46)47)31-11-9-29(10-12-31)25-54-18-15-32(16-19-54)63-21-5-7-30-6-4-8-35-40(30)53(3)45(62)58(35)36-13-14-38(59)51-44(36)61/h4,6,8,17,20,22,26-29,31-32,36,41H,5,7,9-16,18-19,21,23-25H2,1-3H3,(H,49,60)(H,51,59,61)/t27-,28+,29?,31?,36?
InChIKeyRMFIGXURFDNBRU-BHCOEHLCSA-N
MW886.02 g/mol
LogP5.21
Rot. Bonds13

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]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]propoxy]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 146599280) has the molecular formula C45H57F2N11O6 and a molecular weight of 886.02 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]propoxy]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]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146599280
Molecular FormulaC45H57F2N11O6
Molecular Weight886.02 g/mol
Exact Mass885.45
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]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(OCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC5)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C45H57F2N11O6/c1-27-23-55(24-28(2)64-27)37-17-20-56-42(50-37)33(22-48-56)43(60)49-34-26-57(52-39(34)41(46)47)31-11-9-29(10-12-31)25-54-18-15-32(16-19-54)63-21-5-7-30-6-4-8-35-40(30)53(3)45(62)58(35)36-13-14-38(59)51-44(36)61/h4,6,8,17,20,22,26-29,31-32,36,41H,5,7,9-16,18-19,21,23-25H2,1-3H3,(H,49,60)(H,51,59,61)/t27-,28+,29?,31?,36?
InChIKeyRMFIGXURFDNBRU-BHCOEHLCSA-N
XLogP5.21
TPSA175.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.02
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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 N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]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]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146599280) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]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]propoxy]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]propoxy]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(OCCCc7cccc8c7n(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]propoxy]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 RMFIGXURFDNBRU-BHCOEHLCSA-N. The full InChI is InChI=1S/C45H57F2N11O6/c1-27-23-55(24-28(2)64-27)37-17-20-56-42(50-37)33(22-48-56)43(60)49-34-26-57(52-39(34)41(46)47)31-11-9-29(10-12-31)25-54-18-15-32(16-19-54)63-21-5-7-30-6-4-8-35-40(30)53(3)45(62)58(35)36-13-14-38(59)51-44(36)61/h4,6,8,17,20,22,26-29,31-32,36,41H,5,7,9-16,18-19,21,23-25H2,1-3H3,(H,49,60)(H,51,59,61)/t27-,28+,29?,31?,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]propoxy]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]propoxy]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 886.02 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 15 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]propoxy]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 146599280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).