acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid

C76H74BClF16N18O11Pd — CID 161118514

IUPACacetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(=O)O.CC(=O)O.NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1.NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1.NCc1cnc(Cl)c(F)c1.OB(O)c1ccnc(C(F)(F)F)c1.[Pd]
InChIInChI=1S/C24H22F4N6O2.2C12H9F4N3.C12H15N3O3.C6H5BF3NO2.C6H6ClFN2.2C2H4O2.Pd/c1-15(35)33-6-8-34(9-7-33)18-2-3-20(30-14-18)23(36)32-13-16-10-19(25)22(31-12-16)17-4-5-29-21(11-17)24(26,27)28;2*13-9-3-7(5-17)6-19-11(9)8-1-2-18-10(4-8)12(14,15)16;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12(17)18)13-8-10;8-6(9,10)5-3-4(7(12)13)1-2-11-5;7-6-5(8)1-4(2-9)3-10-6;2*1-2(3)4;/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,36);2*1-4,6H,5,17H2;2-3,8H,4-7H2,1H3,(H,17,18);1-3,12-13H;1,3H,2,9H2;2*1H3,(H,3,4);
InChIKeyKEGSLTOONZDZRL-UHFFFAOYSA-N
MW1872.20 g/mol
LogP10.56
Rot. Bonds13

About acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid

acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid (PubChem CID 161118514) has the molecular formula C76H74BClF16N18O11Pd and a molecular weight of 1872.20 g/mol. Its IUPAC name is acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid.

Molecular Properties

Compound Nameacetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
PubChem CID161118514
Molecular FormulaC76H74BClF16N18O11Pd
Molecular Weight1872.20 g/mol
Exact Mass1870.43
IUPAC Nameacetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(=O)O.CC(=O)O.NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1.NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1.NCc1cnc(Cl)c(F)c1.OB(O)c1ccnc(C(F)(F)F)c1.[Pd]
InChIInChI=1S/C24H22F4N6O2.2C12H9F4N3.C12H15N3O3.C6H5BF3NO2.C6H6ClFN2.2C2H4O2.Pd/c1-15(35)33-6-8-34(9-7-33)18-2-3-20(30-14-18)23(36)32-13-16-10-19(25)22(31-12-16)17-4-5-29-21(11-17)24(26,27)28;2*13-9-3-7(5-17)6-19-11(9)8-1-2-18-10(4-8)12(14,15)16;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12(17)18)13-8-10;8-6(9,10)5-3-4(7(12)13)1-2-11-5;7-6-5(8)1-4(2-9)3-10-6;2*1-2(3)4;/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,36);2*1-4,6H,5,17H2;2-3,8H,4-7H2,1H3,(H,17,18);1-3,12-13H;1,3H,2,9H2;2*1H3,(H,3,4);
InChIKeyKEGSLTOONZDZRL-UHFFFAOYSA-N
XLogP10.56
TPSA435.52 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001872.20
LogP ≤ 510.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid with MolForge

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Related Compounds

acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-methyl-3-pyridinyl)methanamine;methane;bis([5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 157556258
tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 158437544
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
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
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
6-chloro-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-1,6-naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 178131847
3-amino-6-chloro-5-(4-fluorophenyl)pyrazine-2-carbonitrile;N-[[3-amino-6-chloro-5-(4-fluorophenyl)pyrazin-2-yl]methyl]pyridine-2-carboxamide;N-[[3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]methyl]pyridine-2-carboxamide;3-(aminomethyl)-5-chloro-6-(4-fluorophenyl)pyrazin-2-amine;(2,6-dimethyl-4-pyridinyl)boronic acid;pyridine-2-carboxylic acid
CID 157302552
4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-N-methylpyridine-2-carboxamide;4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid;methanamine
CID 157835504
bis(4-[5-(aminomethyl)-3-methyl-2-pyridinyl]-1H-pyridin-2-one);[6-(2-fluoro-4-pyridinyl)-5-methyl-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-oxo-1H-pyridin-4-yl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 158132823
4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide;4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid;N-methylmethanamine
CID 159786978
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;3-(chloromethyl)-7-ethyl-5H-quinolin-6-one;5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate;methyl 5-piperazin-1-ylpyridine-2-carboxylate
CID 160840793
N-chloro-1-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 162019320

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
The IUPAC name of acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid (CID 161118514) is acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid.
What is the SMILES notation for acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
The canonical SMILES for acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid is CC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.CC(=O)O.CC(=O)O.NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1.NCc1cnc(-c2ccnc(C(F)(F)F)c2)c(F)c1.NCc1cnc(Cl)c(F)c1.OB(O)c1ccnc(C(F)(F)F)c1.[Pd].
What is the InChIKey of acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
The InChIKey is KEGSLTOONZDZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O2.2C12H9F4N3.C12H15N3O3.C6H5BF3NO2.C6H6ClFN2.2C2H4O2.Pd/c1-15(35)33-6-8-34(9-7-33)18-2-3-20(30-14-18)23(36)32-13-16-10-19(25)22(31-12-16)17-4-5-29-21(11-17)24(26,27)28;2*13-9-3-7(5-17)6-19-11(9)8-1-2-18-10(4-8)12(14,15)16;1-9(16)14-4-6-15(7-5-14)10-2-3-11(12(17)18)13-8-10;8-6(9,10)5-3-4(7(12)13)1-2-11-5;7-6-5(8)1-4(2-9)3-10-6;2*1-2(3)4;/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,36);2*1-4,6H,5,17H2;2-3,8H,4-7H2,1H3,(H,17,18);1-3,12-13H;1,3H,2,9H2;2*1H3,(H,3,4);.
What are the key properties of acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid?
acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid has a molecular weight of 1872.20 g/mol, XLogP of 10.56, 13 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid is sourced from PubChem (CID 161118514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).