tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)

C172H163BCl3F3N36O11P4PdS — CID 167625407

About tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)

tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane) (PubChem CID 167625407) has the molecular formula C172H163BCl3F3N36O11P4PdS and a molecular weight of 3346.98 g/mol. Its IUPAC name is tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 167625407
• Molecular Formula: C172H163BCl3F3N36O11P4PdS
• Molecular Weight: 3346.98 g/mol
• Exact Mass: 3343.01
• IUPAC Name: tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1cnc(Cl)cn1)C2.CC(C)(C)OC(=O)N1C2CNCC1C2.Clc1cnc(Cl)cn1.Cn1cc(-c2cc(-c3cnc(N4CC5CC(C4)N5)cn3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(-c3cnc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)cn3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(B(O)O)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(OS(=O)(=O)C(F)(F)F)c3c(C#N)cnn3c2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H27N9O2.C21H19N9.4C18H15P.C14H19ClN4O2.C13H8F3N5O3S.C12H10BN5O2.C10H18N2O2.C4H2Cl2N2.Pd/c1-26(2,3)37-25(36)35-19-6-20(35)15-33(14-19)23-11-28-22(10-29-23)21-5-16(18-9-30-32(4)12-18)13-34-24(21)17(7-27)8-31-34;1-28-9-15(6-25-28)13-2-18(21-14(4-22)5-26-30(21)10-13)19-7-24-20(8-23-19)29-11-16-3-17(12-29)27-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)21-13(20)19-9-4-10(19)8-18(7-9)12-6-16-11(15)5-17-12;1-20-6-10(5-18-20)8-2-11(24-25(22,23)13(14,15)16)12-9(3-17)4-19-21(12)7-8;1-17-6-10(5-15-17)8-2-11(13(19)20)12-9(3-14)4-16-18(12)7-8;1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7;5-3-1-7-4(6)2-8-3;/h5,8-13,19-20H,6,14-15H2,1-4H3;2,5-10,16-17,27H,3,11-12H2,1H3;4*1-15H;5-6,9-10H,4,7-8H2,1-3H3;2,4-7H,1H3;2,4-7,19-20H,1H3;7-8,11H,4-6H2,1-3H3;1-2H
• InChIKey: NALOMIWPVJSTFU-UHFFFAOYSA-N
• XLogP: 24.85
• TPSA: 544.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 24
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3346.98
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane) (CID 167625407) is tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)N1C2CC1CN(c1cnc(Cl)cn1)C2.CC(C)(C)OC(=O)N1C2CNCC1C2.Clc1cnc(Cl)cn1.Cn1cc(-c2cc(-c3cnc(N4CC5CC(C4)N5)cn3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(-c3cnc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)cn3)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(B(O)O)c3c(C#N)cnn3c2)cn1.Cn1cc(-c2cc(OS(=O)(=O)C(F)(F)F)c3c(C#N)cnn3c2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)?

The InChIKey is NALOMIWPVJSTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2.C21H19N9.4C18H15P.C14H19ClN4O2.C13H8F3N5O3S.C12H10BN5O2.C10H18N2O2.C4H2Cl2N2.Pd/c1-26(2,3)37-25(36)35-19-6-20(35)15-33(14-19)23-11-28-22(10-29-23)21-5-16(18-9-30-32(4)12-18)13-34-24(21)17(7-27)8-31-34;1-28-9-15(6-25-28)13-2-18(21-14(4-22)5-26-30(21)10-13)19-7-24-20(8-23-19)29-11-16-3-17(12-29)27-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)21-13(20)19-9-4-10(19)8-18(7-9)12-6-16-11(15)5-17-12;1-20-6-10(5-18-20)8-2-11(24-25(22,23)13(14,15)16)12-9(3-17)4-19-21(12)7-8;1-17-6-10(5-15-17)8-2-11(13(19)20)12-9(3-14)4-16-18(12)7-8;1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7;5-3-1-7-4(6)2-8-3;/h5,8-13,19-20H,6,14-15H2,1-4H3;2,5-10,16-17,27H,3,11-12H2,1H3;4*1-15H;5-6,9-10H,4,7-8H2,1-3H3;2,4-7H,1H3;2,4-7,19-20H,1H3;7-8,11H,4-6H2,1-3H3;1-2H;.

What are the key properties of tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)?

tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3346.98 g/mol, XLogP of 24.85, 24 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167625407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).