N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H51F2N11O8 — CID 157132435

IUPACN-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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(NCCCOCCCOCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H51F2N11O8/c44-38(45)37-32(48-40(58)30-22-47-54-16-11-34(49-39(30)54)53-23-28-21-27(53)25-64-28)24-55(51-37)26-9-14-52(15-10-26)13-3-18-63-20-4-19-62-17-2-12-46-31-6-1-5-29-36(31)43(61)56(42(29)60)33-7-8-35(57)50-41(33)59/h1,5-6,11,16,22,24,26-28,33,38,46H,2-4,7-10,12-15,17-21,23,25H2,(H,48,58)(H,50,57,59)/t27-,28-,33?/m1/s1
InChIKeyAJFOOAYURGAEEO-YMPKZDQQSA-N
MW887.95 g/mol
LogP3.45
Rot. Bonds19

About N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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 157132435) has the molecular formula C43H51F2N11O8 and a molecular weight of 887.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID157132435
Molecular FormulaC43H51F2N11O8
Molecular Weight887.95 g/mol
Exact Mass887.39
IUPAC NameN-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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(NCCCOCCCOCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H51F2N11O8/c44-38(45)37-32(48-40(58)30-22-47-54-16-11-34(49-39(30)54)53-23-28-21-27(53)25-64-28)24-55(51-37)26-9-14-52(15-10-26)13-3-18-63-20-4-19-62-17-2-12-46-31-6-1-5-29-36(31)43(61)56(42(29)60)33-7-8-35(57)50-41(33)59/h1,5-6,11,16,22,24,26-28,33,38,46H,2-4,7-10,12-15,17-21,23,25H2,(H,48,58)(H,50,57,59)/t27-,28-,33?/m1/s1
InChIKeyAJFOOAYURGAEEO-YMPKZDQQSA-N
XLogP3.45
TPSA206.86 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.95
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157132435) is N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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(NCCCOCCCOCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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 AJFOOAYURGAEEO-YMPKZDQQSA-N. The full InChI is InChI=1S/C43H51F2N11O8/c44-38(45)37-32(48-40(58)30-22-47-54-16-11-34(49-39(30)54)53-23-28-21-27(53)25-64-28)24-55(51-37)26-9-14-52(15-10-26)13-3-18-63-20-4-19-62-17-2-12-46-31-6-1-5-29-36(31)43(61)56(42(29)60)33-7-8-35(57)50-41(33)59/h1,5-6,11,16,22,24,26-28,33,38,46H,2-4,7-10,12-15,17-21,23,25H2,(H,48,58)(H,50,57,59)/t27-,28-,33?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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 887.95 g/mol, XLogP of 3.45, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propyl]piperidin-4-yl]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 157132435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).