4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine

C36H40FN8O2+ — CID 118576911

IUPAC4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine
SMILESCc1ccc(-n2nc(C3CN(C4=CNC=C5C4=C(N4CCOCC4)[N+](C)(C)N5c4ccc(C)cc4F)CCO3)c3ccncc32)cc1
InChIInChI=1S/C36H40FN8O2/c1-24-5-8-26(9-6-24)43-30-20-38-12-11-27(30)35(40-43)33-23-42(15-18-47-33)31-21-39-22-32-34(31)36(41-13-16-46-17-14-41)45(3,4)44(32)29-10-7-25(2)19-28(29)37/h5-12,19-22,33,39H,13-18,23H2,1-4H3/q+1
InChIKeyJMJSKNFCAMHQEE-UHFFFAOYSA-N
MW635.77 g/mol
LogP4.89
Rot. Bonds5

About 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine

4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine (PubChem CID 118576911) has the molecular formula C36H40FN8O2+ and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine.

Molecular Properties

Compound Name4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine
PubChem CID118576911
Molecular FormulaC36H40FN8O2+
Molecular Weight635.77 g/mol
Exact Mass635.33
IUPAC Name4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine
SMILESCc1ccc(-n2nc(C3CN(C4=CNC=C5C4=C(N4CCOCC4)[N+](C)(C)N5c4ccc(C)cc4F)CCO3)c3ccncc32)cc1
InChIInChI=1S/C36H40FN8O2/c1-24-5-8-26(9-6-24)43-30-20-38-12-11-27(30)35(40-43)33-23-42(15-18-47-33)31-21-39-22-32-34(31)36(41-13-16-46-17-14-41)45(3,4)44(32)29-10-7-25(2)19-28(29)37/h5-12,19-22,33,39H,13-18,23H2,1-4H3/q+1
InChIKeyJMJSKNFCAMHQEE-UHFFFAOYSA-N
XLogP4.89
TPSA70.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine?
The IUPAC name of 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine (CID 118576911) is 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine.
What is the SMILES notation for 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine?
The canonical SMILES for 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine is Cc1ccc(-n2nc(C3CN(C4=CNC=C5C4=C(N4CCOCC4)[N+](C)(C)N5c4ccc(C)cc4F)CCO3)c3ccncc32)cc1.
What is the InChIKey of 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine?
The InChIKey is JMJSKNFCAMHQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN8O2/c1-24-5-8-26(9-6-24)43-30-20-38-12-11-27(30)35(40-43)33-23-42(15-18-47-33)31-21-39-22-32-34(31)36(41-13-16-46-17-14-41)45(3,4)44(32)29-10-7-25(2)19-28(29)37/h5-12,19-22,33,39H,13-18,23H2,1-4H3/q+1.
What are the key properties of 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine?
4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine has a molecular weight of 635.77 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-4-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-6H-pyrazolo[3,4-c]pyridin-2-ium-4-yl]-2-[1-(4-methylphenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholine is sourced from PubChem (CID 118576911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).