azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate

C55H42BBrCl7F22N15O3 — CID 159108554

IUPACazane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.Cc1cc(Cl)c(C(F)F)cn1.ClC(Cl)(Cl)Cl.FC(F)c1cnc(CBr)cc1-c1cnc(C(F)(F)F)nc1.FC(F)c1cnc(Cl)cc1Cl.N.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.O.OB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H7BrF5N3.C12H9F5N4.C12H8F5N3.C7H6ClF2N.C6H3Cl2F2N.C5H4BF3N2O2.CCl4.H3N.H2O/c13-2-7-1-8(9(5-19-7)10(14)15)6-3-20-11(21-4-6)12(16,17)18;13-10(14)9-5-19-7(2-18)1-8(9)6-3-20-11(21-4-6)12(15,16)17;1-6-2-8(9(5-18-6)10(13)14)7-3-19-11(20-4-7)12(15,16)17;1-4-2-6(8)5(3-11-4)7(9)10;7-4-1-5(8)11-2-3(4)6(9)10;7-5(8,9)4-10-1-3(2-11-4)6(12)13;2-1(3,4)5;;/h1,3-5,10H,2H2;1,3-5,10H,2,18H2;2-5,10H,1H3;2-3,7H,1H3;1-2,6H;1-2,12-13H;;1H3;1H2
InChIKeyCIUCHBQFCDTSRM-UHFFFAOYSA-N
MW1717.89 g/mol
LogP18.52
Rot. Bonds11

About azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate

azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate (PubChem CID 159108554) has the molecular formula C55H42BBrCl7F22N15O3 and a molecular weight of 1717.89 g/mol. Its IUPAC name is azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate.

Molecular Properties

Compound Nameazane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate
PubChem CID159108554
Molecular FormulaC55H42BBrCl7F22N15O3
Molecular Weight1717.89 g/mol
Exact Mass1713.03
IUPAC Nameazane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.Cc1cc(Cl)c(C(F)F)cn1.ClC(Cl)(Cl)Cl.FC(F)c1cnc(CBr)cc1-c1cnc(C(F)(F)F)nc1.FC(F)c1cnc(Cl)cc1Cl.N.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.O.OB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H7BrF5N3.C12H9F5N4.C12H8F5N3.C7H6ClF2N.C6H3Cl2F2N.C5H4BF3N2O2.CCl4.H3N.H2O/c13-2-7-1-8(9(5-19-7)10(14)15)6-3-20-11(21-4-6)12(16,17)18;13-10(14)9-5-19-7(2-18)1-8(9)6-3-20-11(21-4-6)12(15,16)17;1-6-2-8(9(5-18-6)10(13)14)7-3-19-11(20-4-7)12(15,16)17;1-4-2-6(8)5(3-11-4)7(9)10;7-4-1-5(8)11-2-3(4)6(9)10;7-5(8,9)4-10-1-3(2-11-4)6(12)13;2-1(3,4)5;;/h1,3-5,10H,2H2;1,3-5,10H,2,18H2;2-5,10H,1H3;2-3,7H,1H3;1-2,6H;1-2,12-13H;;1H3;1H2
InChIKeyCIUCHBQFCDTSRM-UHFFFAOYSA-N
XLogP18.52
TPSA300.55 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.89
LogP ≤ 518.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate with MolForge

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Related Compounds

4-(6-chloro-4-methyl-2-pyridinyl)-6-(6-chloro-2-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine
CID 156225494
4-(6-chloro-2-pyridinyl)-6-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine
CID 156225495
2-chloro-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine;2,4-dichloropyrido[2,3-d]pyrimidine;[2-(trifluoromethyl)-3-pyridinyl]methanamine
CID 157192623
2-N-tert-butyl-6-(3,6-difluoro-2-pyridinyl)-1,3,5-triazine-2,4-diamine;2-N-tert-butyl-6-(3,6-difluoro-2-pyridinyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine;4-chloro-2-methylpyridine
CID 158090414
5-(2,6-Dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine
CID 159076988
4-Chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 159944265
5-(6-Chloro-4-ethyl-2-pyridinyl)-2-(trifluoromethyl)pyrimidine;cyclopropylboronic acid;5-(6-cyclopropyl-4-ethyl-2-pyridinyl)-2-(trifluoromethyl)pyrimidine
CID 160634035
2-Chloro-5-methyl-4-(trifluoromethyl)pyridine;2,3-dichloro-5-methylpyridine;2,4-dimethylpyridine;2,5-dimethylpyridine;3,4-dimethylpyridine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;1-hydroxy-4-methylpyridin-1-ium;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine
CID 160925721
2,6-Dichloro-4-iodopyridine;5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 161207105
5-[2-(Bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 161494173
4-Tert-butyl-2-chloro-6-isocyanopyridine;4-tert-butyl-2-chloro-6-methylpyridine;4-tert-butyl-2-isocyanopyridine;4-tert-butyl-6-isocyanopyridine-2-carbonitrile;4-tert-butyl-2-isocyano-6-(trifluoromethyl)pyridine;4-tert-butyl-6-methylpyridin-2-amine;4-tert-butyl-2-methylpyridine;6-tert-butyl-2-methylpyrimidin-4-amine
CID 164006707
2-N-tert-butyl-6-(3,6-difluoro-2-pyridinyl)-1,3,5-triazine-2,4-diamine;2-N-tert-butyl-6-(3,6-difluoro-2-pyridinyl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine;4-chloro-2-(trifluoromethyl)pyridine
CID 167706913

Frequently Asked Questions

What is the IUPAC name of azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate?
The IUPAC name of azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate (CID 159108554) is azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate.
What is the SMILES notation for azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate?
The canonical SMILES for azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate is Cc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.Cc1cc(Cl)c(C(F)F)cn1.ClC(Cl)(Cl)Cl.FC(F)c1cnc(CBr)cc1-c1cnc(C(F)(F)F)nc1.FC(F)c1cnc(Cl)cc1Cl.N.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.O.OB(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate?
The InChIKey is CIUCHBQFCDTSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF5N3.C12H9F5N4.C12H8F5N3.C7H6ClF2N.C6H3Cl2F2N.C5H4BF3N2O2.CCl4.H3N.H2O/c13-2-7-1-8(9(5-19-7)10(14)15)6-3-20-11(21-4-6)12(16,17)18;13-10(14)9-5-19-7(2-18)1-8(9)6-3-20-11(21-4-6)12(15,16)17;1-6-2-8(9(5-18-6)10(13)14)7-3-19-11(20-4-7)12(15,16)17;1-4-2-6(8)5(3-11-4)7(9)10;7-4-1-5(8)11-2-3(4)6(9)10;7-5(8,9)4-10-1-3(2-11-4)6(12)13;2-1(3,4)5;;/h1,3-5,10H,2H2;1,3-5,10H,2,18H2;2-5,10H,1H3;2-3,7H,1H3;1-2,6H;1-2,12-13H;;1H3;1H2.
What are the key properties of azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate?
azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate has a molecular weight of 1717.89 g/mol, XLogP of 18.52, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-[2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-5-(difluoromethyl)-2-methylpyridine;2,4-dichloro-5-(difluoromethyl)pyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;[5-(difluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tetrachloromethane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid;hydrate is sourced from PubChem (CID 159108554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).