3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane

C72H70BrClF4N12O8P16Pd — CID 162160926

IUPAC3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane
SMILESCc1ccc(C2=NOC3(CCCCC3)C2=O)cc1-c1cnc(N)cn1.Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1.Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1Br.Cc1cnc(N)cn1.O=C(Cl)c1c(F)cccc1F.[Pd].[pH]1p2p(-p3p4p(-p5p6p(-p7p8[pH]p78)p56)p34)p12
InChIInChI=1S/C26H22F2N4O3.C19H20N4O2.C15H16BrNO2.C7H3ClF2O.C5H7N3.H2P16.Pd/c1-15-8-9-16(23-24(33)26(35-32-23)10-3-2-4-11-26)12-17(15)20-13-30-21(14-29-20)31-25(34)22-18(27)6-5-7-19(22)28;1-12-5-6-13(9-14(12)15-10-22-16(20)11-21-15)17-18(24)19(25-23-17)7-3-2-4-8-19;1-10-5-6-11(9-12(10)16)13-14(18)15(19-17-13)7-3-2-4-8-15;8-7(11)6-4(9)2-1-3-5(6)10;1-4-2-8-5(6)3-7-4;1-3-4(1)7(3)9-11-12(9)15(11)16-13-10(14(13)16)8-5-2-6(5)8;/h5-9,12-14H,2-4,10-11H2,1H3,(H,30,31,34);5-6,9-11H,2-4,7-8H2,1H3,(H2,20,22);5-6,9H,2-4,7-8H2,1H3;1-3H;2-3H,1H3,(H2,6,8);1-2H;
InChIKeyWLIPDNLSVFSTDS-UHFFFAOYSA-N
MW2024.78 g/mol
LogP27.75
Rot. Bonds11

About 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane

3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane (PubChem CID 162160926) has the molecular formula C72H70BrClF4N12O8P16Pd and a molecular weight of 2024.78 g/mol. Its IUPAC name is 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane.

Molecular Properties

Compound Name3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane
PubChem CID162160926
Molecular FormulaC72H70BrClF4N12O8P16Pd
Molecular Weight2024.78 g/mol
Exact Mass2021.91
IUPAC Name3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane
SMILESCc1ccc(C2=NOC3(CCCCC3)C2=O)cc1-c1cnc(N)cn1.Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1.Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1Br.Cc1cnc(N)cn1.O=C(Cl)c1c(F)cccc1F.[Pd].[pH]1p2p(-p3p4p(-p5p6p(-p7p8[pH]p78)p56)p34)p12
InChIInChI=1S/C26H22F2N4O3.C19H20N4O2.C15H16BrNO2.C7H3ClF2O.C5H7N3.H2P16.Pd/c1-15-8-9-16(23-24(33)26(35-32-23)10-3-2-4-11-26)12-17(15)20-13-30-21(14-29-20)31-25(34)22-18(27)6-5-7-19(22)28;1-12-5-6-13(9-14(12)15-10-22-16(20)11-21-15)17-18(24)19(25-23-17)7-3-2-4-8-19;1-10-5-6-11(9-12(10)16)13-14(18)15(19-17-13)7-3-2-4-8-15;8-7(11)6-4(9)2-1-3-5(6)10;1-4-2-8-5(6)3-7-4;1-3-4(1)7(3)9-11-12(9)15(11)16-13-10(14(13)16)8-5-2-6(5)8;/h5-9,12-14H,2-4,10-11H2,1H3,(H,30,31,34);5-6,9-11H,2-4,7-8H2,1H3,(H2,20,22);5-6,9H,2-4,7-8H2,1H3;1-3H;2-3H,1H3,(H2,6,8);1-2H;
InChIKeyWLIPDNLSVFSTDS-UHFFFAOYSA-N
XLogP27.75
TPSA291.53 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.78
LogP ≤ 527.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane?
The IUPAC name of 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane (CID 162160926) is 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane.
What is the SMILES notation for 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane?
The canonical SMILES for 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane is Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1-c1cnc(N)cn1.Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1.Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1Br.Cc1cnc(N)cn1.O=C(Cl)c1c(F)cccc1F.[Pd].[pH]1p2p(-p3p4p(-p5p6p(-p7p8[pH]p78)p56)p34)p12.
What is the InChIKey of 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane?
The InChIKey is WLIPDNLSVFSTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3.C19H20N4O2.C15H16BrNO2.C7H3ClF2O.C5H7N3.H2P16.Pd/c1-15-8-9-16(23-24(33)26(35-32-23)10-3-2-4-11-26)12-17(15)20-13-30-21(14-29-20)31-25(34)22-18(27)6-5-7-19(22)28;1-12-5-6-13(9-14(12)15-10-22-16(20)11-21-15)17-18(24)19(25-23-17)7-3-2-4-8-19;1-10-5-6-11(9-12(10)16)13-14(18)15(19-17-13)7-3-2-4-8-15;8-7(11)6-4(9)2-1-3-5(6)10;1-4-2-8-5(6)3-7-4;1-3-4(1)7(3)9-11-12(9)15(11)16-13-10(14(13)16)8-5-2-6(5)8;/h5-9,12-14H,2-4,10-11H2,1H3,(H,30,31,34);5-6,9-11H,2-4,7-8H2,1H3,(H2,20,22);5-6,9H,2-4,7-8H2,1H3;1-3H;2-3H,1H3,(H2,6,8);1-2H;.
What are the key properties of 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane?
3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane has a molecular weight of 2024.78 g/mol, XLogP of 27.75, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-aminopyrazin-2-yl)-4-methylphenyl]-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[2-methyl-5-(4-oxo-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]pyrazin-2-yl]benzamide;5-methylpyrazin-2-amine;palladium;2-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-4-[4-(1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl)-1,2,3,4-tetraphosphabicyclo[1.1.0]butan-2-yl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane is sourced from PubChem (CID 162160926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).