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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H57F2N11O6 — CID 146598356

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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N[C@@H]8CCCC[C@@H]8O)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C45H57F2N11O6/c1-54-40-28(6-4-9-34(40)58(45(54)63)35-15-16-38(60)52-44(35)62)7-5-23-64-30-17-20-55(21-18-30)25-27-11-13-29(14-12-27)57-26-33(39(53-57)41(46)47)50-43(61)31-24-48-56-22-19-37(51-42(31)56)49-32-8-2-3-10-36(32)59/h4,6,9,19,22,24,26-27,29-30,32,35-36,41,59H,2-3,5,7-8,10-18,20-21,23,25H2,1H3,(H,49,51)(H,50,61)(H,52,60,62)/t27?,29?,32-,35?,36+/m1/s1
InChIKeyLLROKXOTPIYHAY-GLJQWPOISA-N
MW886.02 g/mol
LogP5.31
Rot. Bonds14

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-[[(1R,2S)-2-hydroxycyclohexyl]amino]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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146598356) 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-[[(1R,2S)-2-hydroxycyclohexyl]amino]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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146598356
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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N[C@@H]8CCCC[C@@H]8O)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIInChI=1S/C45H57F2N11O6/c1-54-40-28(6-4-9-34(40)58(45(54)63)35-15-16-38(60)52-44(35)62)7-5-23-64-30-17-20-55(21-18-30)25-27-11-13-29(14-12-27)57-26-33(39(53-57)41(46)47)50-43(61)31-24-48-56-22-19-37(51-42(31)56)49-32-8-2-3-10-36(32)59/h4,6,9,19,22,24,26-27,29-30,32,35-36,41,59H,2-3,5,7-8,10-18,20-21,23,25H2,1H3,(H,49,51)(H,50,61)(H,52,60,62)/t27?,29?,32-,35?,36+/m1/s1
InChIKeyLLROKXOTPIYHAY-GLJQWPOISA-N
XLogP5.31
TPSA194.94 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.02
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]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]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146598356) 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-[[(1R,2S)-2-hydroxycyclohexyl]amino]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-[[(1R,2S)-2-hydroxycyclohexyl]amino]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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N[C@@H]8CCCC[C@@H]8O)nc67)c(C(F)F)n5)CC4)CC3)c21.
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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LLROKXOTPIYHAY-GLJQWPOISA-N. The full InChI is InChI=1S/C45H57F2N11O6/c1-54-40-28(6-4-9-34(40)58(45(54)63)35-15-16-38(60)52-44(35)62)7-5-23-64-30-17-20-55(21-18-30)25-27-11-13-29(14-12-27)57-26-33(39(53-57)41(46)47)50-43(61)31-24-48-56-22-19-37(51-42(31)56)49-32-8-2-3-10-36(32)59/h4,6,9,19,22,24,26-27,29-30,32,35-36,41,59H,2-3,5,7-8,10-18,20-21,23,25H2,1H3,(H,49,51)(H,50,61)(H,52,60,62)/t27?,29?,32-,35?,36+/m1/s1.
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-[[(1R,2S)-2-hydroxycyclohexyl]amino]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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 886.02 g/mol, XLogP of 5.31, 14 rotatable bonds, 4 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-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146598356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).