tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)

C168H164BrF6N21O9P4PdSn — CID 157134852

IUPACtert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)
SMILESC.C.CC(C)(C)OC(=O)c1ccc(-c2cnccn2)cn1.CC(C)(C)OC(=O)c1ccc(Br)cn1.CCCC[Sn](CCCC)(CCCC)c1cnccn1.NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1.O=C(NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1)c1ccc(-c2cnccn2)cn1.O=C(O)c1ccc(-c2cnccn2)cn1.O=C(O)c1ccc(-c2cnccn2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H15F3N6O.4C18H15P.C14H15N3O2.C12H10F3N3.C10H12BrNO2.2C10H7N3O2.C4H3N2.3C4H9.2CH4.Pd.Sn/c23-22(24,25)20-9-15(5-6-28-20)17-3-1-14(10-29-17)11-31-21(32)18-4-2-16(12-30-18)19-13-26-7-8-27-19;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)19-13(18)11-5-4-10(8-17-11)12-9-15-6-7-16-12;13-12(14,15)11-5-9(3-4-17-11)10-2-1-8(6-16)7-18-10;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;2*14-10(15)8-2-1-7(5-13-8)9-6-11-3-4-12-9;1-2-6-4-3-5-1;3*1-3-4-2;;;;/h1-10,12-13H,11H2,(H,31,32);4*1-15H;4-9H,1-3H3;1-5,7H,6,16H2;4-6H,1-3H3;2*1-6H,(H,14,15);1-3H;3*1,3-4H2,2H3;2*1H4;;
InChIKeyAJMSQDROAPFRPJ-UHFFFAOYSA-N
MW3164.22 g/mol
LogP33.91
Rot. Bonds36

About tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)

tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane) (PubChem CID 157134852) has the molecular formula C168H164BrF6N21O9P4PdSn and a molecular weight of 3164.22 g/mol. Its IUPAC name is tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nametert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)
PubChem CID157134852
Molecular FormulaC168H164BrF6N21O9P4PdSn
Molecular Weight3164.22 g/mol
Exact Mass3161.91
IUPAC Nametert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)
SMILESC.C.CC(C)(C)OC(=O)c1ccc(-c2cnccn2)cn1.CC(C)(C)OC(=O)c1ccc(Br)cn1.CCCC[Sn](CCCC)(CCCC)c1cnccn1.NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1.O=C(NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1)c1ccc(-c2cnccn2)cn1.O=C(O)c1ccc(-c2cnccn2)cn1.O=C(O)c1ccc(-c2cnccn2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H15F3N6O.4C18H15P.C14H15N3O2.C12H10F3N3.C10H12BrNO2.2C10H7N3O2.C4H3N2.3C4H9.2CH4.Pd.Sn/c23-22(24,25)20-9-15(5-6-28-20)17-3-1-14(10-29-17)11-31-21(32)18-4-2-16(12-30-18)19-13-26-7-8-27-19;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)19-13(18)11-5-4-10(8-17-11)12-9-15-6-7-16-12;13-12(14,15)11-5-9(3-4-17-11)10-2-1-8(6-16)7-18-10;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;2*14-10(15)8-2-1-7(5-13-8)9-6-11-3-4-12-9;1-2-6-4-3-5-1;3*1-3-4-2;;;;/h1-10,12-13H,11H2,(H,31,32);4*1-15H;4-9H,1-3H3;1-5,7H,6,16H2;4-6H,1-3H3;2*1-6H,(H,14,15);1-3H;3*1,3-4H2,2H3;2*1H4;;
InChIKeyAJMSQDROAPFRPJ-UHFFFAOYSA-N
XLogP33.91
TPSA427.23 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003164.22
LogP ≤ 533.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
Acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159057372
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
tert-butyl 4-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;N-[[4-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;4-[[[1-(3-methylbutyl)piperidin-4-yl]-(5-pentylpyridine-2-carbonyl)amino]methyl]benzoic acid;methyl 4-[[[1-(3-methylbutyl)piperidin-4-yl]-(5-pentylpyridine-2-carbonyl)amino]methyl]benzoate;methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;5-pentylpyridine-2-carboxylic acid
CID 157580367
5-[(4-Fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;5-[(4-fluorophenyl)methyl]pyridine-2,3-dicarboxylic acid;propan-2-yl 3-[2-acetyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,6-dibromo-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 3-amino-4,6-dibromo-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 3-amino-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 158754009
(E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride
CID 158893545
5-Bromopyridine-2-carboxylic acid;tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methylamino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(5-pent-1-ynylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;pent-1-yne
CID 159763819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)?
The IUPAC name of tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane) (CID 157134852) is tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane).
What is the SMILES notation for tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)?
The canonical SMILES for tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane) is C.C.CC(C)(C)OC(=O)c1ccc(-c2cnccn2)cn1.CC(C)(C)OC(=O)c1ccc(Br)cn1.CCCC[Sn](CCCC)(CCCC)c1cnccn1.NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1.O=C(NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1)c1ccc(-c2cnccn2)cn1.O=C(O)c1ccc(-c2cnccn2)cn1.O=C(O)c1ccc(-c2cnccn2)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 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)?
The InChIKey is AJMSQDROAPFRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O.4C18H15P.C14H15N3O2.C12H10F3N3.C10H12BrNO2.2C10H7N3O2.C4H3N2.3C4H9.2CH4.Pd.Sn/c23-22(24,25)20-9-15(5-6-28-20)17-3-1-14(10-29-17)11-31-21(32)18-4-2-16(12-30-18)19-13-26-7-8-27-19;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)19-13(18)11-5-4-10(8-17-11)12-9-15-6-7-16-12;13-12(14,15)11-5-9(3-4-17-11)10-2-1-8(6-16)7-18-10;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;2*14-10(15)8-2-1-7(5-13-8)9-6-11-3-4-12-9;1-2-6-4-3-5-1;3*1-3-4-2;;;;/h1-10,12-13H,11H2,(H,31,32);4*1-15H;4-9H,1-3H3;1-5,7H,6,16H2;4-6H,1-3H3;2*1-6H,(H,14,15);1-3H;3*1,3-4H2,2H3;2*1H4;;.
What are the key properties of tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)?
tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane) has a molecular weight of 3164.22 g/mol, XLogP of 33.91, 36 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157134852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).