3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)

C142H172BrCl2F9IN17O5P2PdSi — CID 159411096

IUPAC3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)
SMILESBrc1nnc2ccccn12.C.C.C#C[Si](C)(C)C.C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.CCCC.CCCC.CCNC1CCCO1.CCNC1CCCO1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27F3N6O.C23H24F3N3O.C21H23F3IN3O.2C18H15P.C6H4BrN3.2C6H13NO.C5H10Si.2C4H10.2CH4.2ClH.Pd/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37;1-4-17-13-18(6-5-16(17)2)22(30)27-20-8-7-19(21(14-20)23(24,25)26)15-29-11-9-28(3)10-12-29;1-14-3-4-15(11-19(14)25)20(29)26-17-6-5-16(18(12-17)21(22,23)24)13-28-9-7-27(2)8-10-28;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-6-9-8-5-3-1-2-4-10(5)6;2*1-2-7-6-4-3-5-8-6;1-5-6(2,3)4;2*1-3-4-2;;;;;/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);3-6,11-12H,7-10,13H2,1-2H3,(H,26,29);2*1-15H;1-4H;2*6-7H,2-5H2,1H3;1H,2-4H3;2*3-4H2,1-2H3;2*1H4;2*1H;/q;;;;;;;;;;;;;;;+2/p-2
InChIKeyLOOXPKLCPIROGE-UHFFFAOYSA-L
MW2842.20 g/mol
LogP30.67
Rot. Bonds24

About 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)

3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane) (PubChem CID 159411096) has the molecular formula C142H172BrCl2F9IN17O5P2PdSi and a molecular weight of 2842.20 g/mol. Its IUPAC name is 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane).

Molecular Properties

Compound Name3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)
PubChem CID159411096
Molecular FormulaC142H172BrCl2F9IN17O5P2PdSi
Molecular Weight2842.20 g/mol
Exact Mass2837.95
IUPAC Name3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)
SMILESBrc1nnc2ccccn12.C.C.C#C[Si](C)(C)C.C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.CCCC.CCCC.CCNC1CCCO1.CCNC1CCCO1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27F3N6O.C23H24F3N3O.C21H23F3IN3O.2C18H15P.C6H4BrN3.2C6H13NO.C5H10Si.2C4H10.2CH4.2ClH.Pd/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37;1-4-17-13-18(6-5-16(17)2)22(30)27-20-8-7-19(21(14-20)23(24,25)26)15-29-11-9-28(3)10-12-29;1-14-3-4-15(11-19(14)25)20(29)26-17-6-5-16(18(12-17)21(22,23)24)13-28-9-7-27(2)8-10-28;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-6-9-8-5-3-1-2-4-10(5)6;2*1-2-7-6-4-3-5-8-6;1-5-6(2,3)4;2*1-3-4-2;;;;;/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);3-6,11-12H,7-10,13H2,1-2H3,(H,26,29);2*1-15H;1-4H;2*6-7H,2-5H2,1H3;1H,2-4H3;2*3-4H2,1-2H3;2*1H4;2*1H;/q;;;;;;;;;;;;;;;+2/p-2
InChIKeyLOOXPKLCPIROGE-UHFFFAOYSA-L
XLogP30.67
TPSA209.64 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002842.20
LogP ≤ 530.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)?
The IUPAC name of 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane) (CID 159411096) is 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane).
What is the SMILES notation for 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)?
The canonical SMILES for 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane) is Brc1nnc2ccccn12.C.C.C#C[Si](C)(C)C.C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.CCCC.CCCC.CCNC1CCCO1.CCNC1CCCO1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)?
The InChIKey is LOOXPKLCPIROGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H27F3N6O.C23H24F3N3O.C21H23F3IN3O.2C18H15P.C6H4BrN3.2C6H13NO.C5H10Si.2C4H10.2CH4.2ClH.Pd/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37;1-4-17-13-18(6-5-16(17)2)22(30)27-20-8-7-19(21(14-20)23(24,25)26)15-29-11-9-28(3)10-12-29;1-14-3-4-15(11-19(14)25)20(29)26-17-6-5-16(18(12-17)21(22,23)24)13-28-9-7-27(2)8-10-28;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-6-9-8-5-3-1-2-4-10(5)6;2*1-2-7-6-4-3-5-8-6;1-5-6(2,3)4;2*1-3-4-2;;;;;/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);3-6,11-12H,7-10,13H2,1-2H3,(H,26,29);2*1-15H;1-4H;2*6-7H,2-5H2,1H3;1H,2-4H3;2*3-4H2,1-2H3;2*1H4;2*1H;/q;;;;;;;;;;;;;;;+2/p-2.
What are the key properties of 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane)?
3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane) has a molecular weight of 2842.20 g/mol, XLogP of 30.67, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;butane;dichloropalladium;bis(N-ethyloxolan-2-amine);3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethynyl(trimethyl)silane;3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;methane;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;bis(triphenylphosphane) is sourced from PubChem (CID 159411096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).