N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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

C44H53F2N11O7 — CID 166733867

IUPACN-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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)c3c(NCCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc3C2O)C(=O)N1
InChIInChI=1S/C44H53F2N11O7/c45-39(46)38-33(49-41(59)31-20-48-55-17-13-35(50-40(31)55)54-22-29-19-27(54)24-64-29)23-56(52-38)26-7-5-25(6-8-26)21-53-15-11-28(12-16-53)63-18-2-14-47-32-4-1-3-30-37(32)44(62)57(43(30)61)34-9-10-36(58)51-42(34)60/h1,3-4,13,17,20,23,25-29,34,39,43,47,61H,2,5-12,14-16,18-19,21-22,24H2,(H,49,59)(H,51,58,60)/t25?,26?,27-,29-,34?,43?/m1/s1
InChIKeyPZQCLJKMQZHMIW-WKOQBUKNSA-N
MW885.97 g/mol
LogP4.06
Rot. Bonds14

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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 166733867) has the molecular formula C44H53F2N11O7 and a molecular weight of 885.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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 CID166733867
Molecular FormulaC44H53F2N11O7
Molecular Weight885.97 g/mol
Exact Mass885.41
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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)c3c(NCCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc3C2O)C(=O)N1
InChIInChI=1S/C44H53F2N11O7/c45-39(46)38-33(49-41(59)31-20-48-55-17-13-35(50-40(31)55)54-22-29-19-27(54)24-64-29)23-56(52-38)26-7-5-25(6-8-26)21-53-15-11-28(12-16-53)63-18-2-14-47-32-4-1-3-30-37(32)44(62)57(43(30)61)34-9-10-36(58)51-42(34)60/h1,3-4,13,17,20,23,25-29,34,39,43,47,61H,2,5-12,14-16,18-19,21-22,24H2,(H,49,59)(H,51,58,60)/t25?,26?,27-,29-,34?,43?/m1/s1
InChIKeyPZQCLJKMQZHMIW-WKOQBUKNSA-N
XLogP4.06
TPSA200.79 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.97
LogP ≤ 54.06
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-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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 166733867) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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)c3c(NCCCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc3C2O)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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 PZQCLJKMQZHMIW-WKOQBUKNSA-N. The full InChI is InChI=1S/C44H53F2N11O7/c45-39(46)38-33(49-41(59)31-20-48-55-17-13-35(50-40(31)55)54-22-29-19-27(54)24-64-29)23-56(52-38)26-7-5-25(6-8-26)21-53-15-11-28(12-16-53)63-18-2-14-47-32-4-1-3-30-37(32)44(62)57(43(30)61)34-9-10-36(58)51-42(34)60/h1,3-4,13,17,20,23,25-29,34,39,43,47,61H,2,5-12,14-16,18-19,21-22,24H2,(H,49,59)(H,51,58,60)/t25?,26?,27-,29-,34?,43?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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 885.97 g/mol, XLogP of 4.06, 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-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]propoxy]piperidin-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 166733867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).