sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride

C102H106Cl6F12N19NaO2P2Pd — CID 160568832

IUPACsodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride
SMILESC.C.C.C.C.C.C1CN2CCN1CC2.CC(C)(C)OC(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.Cl.Cl[Pd]Cl.Clc1cc(Cl)ncn1.FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cn1.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.[C-]#N.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)ncn1.[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C17H18F3N3O2.C11H5F3N4.C11H9F3N4.C10H5ClF3N3.C6H12N2.C4H2Cl2N2.CN.6CH4.3ClH.Na.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)25-15(24)7-5-12-8-13(23-10-22-12)11-4-6-14(21-9-11)17(18,19)20;1-15-10-4-8(17-6-18-10)7-2-3-9(16-5-7)11(12,13)14;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;11-9-3-7(16-5-17-9)6-1-2-8(15-4-6)10(12,13)14;1-2-8-5-3-7(1)4-6-8;5-3-1-4(6)8-2-7-3;1-2;;;;;;;;;;;/h2*1-15H;4,6,8-10H,5,7H2,1-3H3;2-6H;1-3,5-6H,4,15H2;1-5H;1-6H2;1-2H;;6*1H4;3*1H;;/q;;;;;;;;-1;;;;;;;;;;+1;+2/p-2
InChIKeyNARGHJCIXOWMGH-UHFFFAOYSA-L
MW2262.15 g/mol
LogP23.17
Rot. Bonds14

About sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride

sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride (PubChem CID 160568832) has the molecular formula C102H106Cl6F12N19NaO2P2Pd and a molecular weight of 2262.15 g/mol. Its IUPAC name is sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride.

Molecular Properties

Compound Namesodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride
PubChem CID160568832
Molecular FormulaC102H106Cl6F12N19NaO2P2Pd
Molecular Weight2262.15 g/mol
Exact Mass2257.51
IUPAC Namesodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride
SMILESC.C.C.C.C.C.C1CN2CCN1CC2.CC(C)(C)OC(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.Cl.Cl[Pd]Cl.Clc1cc(Cl)ncn1.FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cn1.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.[C-]#N.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)ncn1.[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C17H18F3N3O2.C11H5F3N4.C11H9F3N4.C10H5ClF3N3.C6H12N2.C4H2Cl2N2.CN.6CH4.3ClH.Na.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)25-15(24)7-5-12-8-13(23-10-22-12)11-4-6-14(21-9-11)17(18,19)20;1-15-10-4-8(17-6-18-10)7-2-3-9(16-5-7)11(12,13)14;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;11-9-3-7(16-5-17-9)6-1-2-8(15-4-6)10(12,13)14;1-2-8-5-3-7(1)4-6-8;5-3-1-4(6)8-2-7-3;1-2;;;;;;;;;;;/h2*1-15H;4,6,8-10H,5,7H2,1-3H3;2-6H;1-3,5-6H,4,15H2;1-5H;1-6H2;1-2H;;6*1H4;3*1H;;/q;;;;;;;;-1;;;;;;;;;;+1;+2/p-2
InChIKeyNARGHJCIXOWMGH-UHFFFAOYSA-L
XLogP23.17
TPSA267.41 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002262.15
LogP ≤ 523.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride?
The IUPAC name of sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride (CID 160568832) is sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride.
What is the SMILES notation for sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride?
The canonical SMILES for sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride is C.C.C.C.C.C.C1CN2CCN1CC2.CC(C)(C)OC(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.Cl.Cl[Pd]Cl.Clc1cc(Cl)ncn1.FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cn1.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.[C-]#N.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)ncn1.[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride?
The InChIKey is NARGHJCIXOWMGH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15P.C17H18F3N3O2.C11H5F3N4.C11H9F3N4.C10H5ClF3N3.C6H12N2.C4H2Cl2N2.CN.6CH4.3ClH.Na.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)25-15(24)7-5-12-8-13(23-10-22-12)11-4-6-14(21-9-11)17(18,19)20;1-15-10-4-8(17-6-18-10)7-2-3-9(16-5-7)11(12,13)14;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;11-9-3-7(16-5-17-9)6-1-2-8(15-4-6)10(12,13)14;1-2-8-5-3-7(1)4-6-8;5-3-1-4(6)8-2-7-3;1-2;;;;;;;;;;;/h2*1-15H;4,6,8-10H,5,7H2,1-3H3;2-6H;1-3,5-6H,4,15H2;1-5H;1-6H2;1-2H;;6*1H4;3*1H;;/q;;;;;;;;-1;;;;;;;;;;+1;+2/p-2.
What are the key properties of sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride?
sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride has a molecular weight of 2262.15 g/mol, XLogP of 23.17, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoate;4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1,4-diazabicyclo[2.2.2]octane;dichloropalladium;4,6-dichloropyrimidine;4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;bis(triphenylphosphane);cyanide;hydrochloride is sourced from PubChem (CID 160568832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).