N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H51F2N11O7 — CID 158316135

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CC4CC(ON5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H51F2N11O7/c46-40(47)39-34(49-42(60)33-20-48-56-11-10-36(50-41(33)56)55-22-31-19-29(55)24-64-31)23-57(52-39)28-6-4-25(5-7-28)21-53-12-14-54(15-13-53)65-30-17-26(18-30)16-27-2-1-3-32-38(27)45(63)58(44(32)62)35-8-9-37(59)51-43(35)61/h1-3,10-11,20,23,25-26,28-31,35,40H,4-9,12-19,21-22,24H2,(H,49,60)(H,51,59,61)/t25?,26?,28?,29-,30?,31-,35?/m1/s1
InChIKeyGOGZTGGMDFZLPB-XNVGTBKFSA-N
MW895.97 g/mol
LogP3.80
Rot. Bonds12

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158316135) has the molecular formula C45H51F2N11O7 and a molecular weight of 895.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158316135
Molecular FormulaC45H51F2N11O7
Molecular Weight895.97 g/mol
Exact Mass895.39
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CC4CC(ON5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H51F2N11O7/c46-40(47)39-34(49-42(60)33-20-48-56-11-10-36(50-41(33)56)55-22-31-19-29(55)24-64-31)23-57(52-39)28-6-4-25(5-7-28)21-53-12-14-54(15-13-53)65-30-17-26(18-30)16-27-2-1-3-32-38(27)45(63)58(44(32)62)35-8-9-37(59)51-43(35)61/h1-3,10-11,20,23,25-26,28-31,35,40H,4-9,12-19,21-22,24H2,(H,49,60)(H,51,59,61)/t25?,26?,28?,29-,30?,31-,35?/m1/s1
InChIKeyGOGZTGGMDFZLPB-XNVGTBKFSA-N
XLogP3.80
TPSA188.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.97
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158316135) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(CC4CC(ON5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GOGZTGGMDFZLPB-XNVGTBKFSA-N. The full InChI is InChI=1S/C45H51F2N11O7/c46-40(47)39-34(49-42(60)33-20-48-56-11-10-36(50-41(33)56)55-22-31-19-29(55)24-64-31)23-57(52-39)28-6-4-25(5-7-28)21-53-12-14-54(15-13-53)65-30-17-26(18-30)16-27-2-1-3-32-38(27)45(63)58(44(32)62)35-8-9-37(59)51-43(35)61/h1-3,10-11,20,23,25-26,28-31,35,40H,4-9,12-19,21-22,24H2,(H,49,60)(H,51,59,61)/t25?,26?,28?,29-,30?,31-,35?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 895.97 g/mol, XLogP of 3.80, 12 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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclobutyl]oxypiperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158316135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).