tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium

C89H105F4N12O14Pd- — CID 158270632

IUPACtert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F.[CH3-].[Pd]
InChIInChI=1S/C23H28FN3O4.C23H26FN3O4.2C21H24FN3O3.CH3.Pd/c2*1-22(2,3)31-21(28)16-5-4-15(12-17(16)24)19-20(25)26-13-18(27-19)14-6-8-23(9-7-14)29-10-11-30-23;2*1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12;;/h4-5,12-14H,6-11H2,1-3H3,(H2,25,26);4-6,12-13H,7-11H2,1-3H3,(H2,25,26);2*6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24);1H3;/q;;;;-1;
InChIKeyOCDVEOKCAHJCGU-UHFFFAOYSA-N
MW1749.30 g/mol
LogP16.89
Rot. Bonds12

About tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium

tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium (PubChem CID 158270632) has the molecular formula C89H105F4N12O14Pd- and a molecular weight of 1749.30 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium
PubChem CID158270632
Molecular FormulaC89H105F4N12O14Pd-
Molecular Weight1749.30 g/mol
Exact Mass1747.68
IUPAC Nametert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F.[CH3-].[Pd]
InChIInChI=1S/C23H28FN3O4.C23H26FN3O4.2C21H24FN3O3.CH3.Pd/c2*1-22(2,3)31-21(28)16-5-4-15(12-17(16)24)19-20(25)26-13-18(27-19)14-6-8-23(9-7-14)29-10-11-30-23;2*1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12;;/h4-5,12-14H,6-11H2,1-3H3,(H2,25,26);4-6,12-13H,7-11H2,1-3H3,(H2,25,26);2*6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24);1H3;/q;;;;-1;
InChIKeyOCDVEOKCAHJCGU-UHFFFAOYSA-N
XLogP16.89
TPSA383.46 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001749.30
LogP ≤ 516.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium?
The IUPAC name of tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium (CID 158270632) is tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium.
What is the SMILES notation for tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium?
The canonical SMILES for tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium is CC(C)(C)OC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F.[CH3-].[Pd].
What is the InChIKey of tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium?
The InChIKey is OCDVEOKCAHJCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4.C23H26FN3O4.2C21H24FN3O3.CH3.Pd/c2*1-22(2,3)31-21(28)16-5-4-15(12-17(16)24)19-20(25)26-13-18(27-19)14-6-8-23(9-7-14)29-10-11-30-23;2*1-21(2,3)28-20(27)15-9-6-13(10-16(15)22)18-19(23)24-11-17(25-18)12-4-7-14(26)8-5-12;;/h4-5,12-14H,6-11H2,1-3H3,(H2,25,26);4-6,12-13H,7-11H2,1-3H3,(H2,25,26);2*6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24);1H3;/q;;;;-1;.
What are the key properties of tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium?
tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium has a molecular weight of 1749.30 g/mol, XLogP of 16.89, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;tert-butyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate;bis(tert-butyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate);carbanide;palladium is sourced from PubChem (CID 158270632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).