5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine

C49H36BBr2ClF9N11O2 — CID 157314978

IUPAC5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine
SMILESClc1ncncc1Br.FC(F)(F)c1ccc(Cc2ncncc2-c2cccc3ccnn23)cc1.FC(F)(F)c1ccc(Cc2ncncc2Br)cc1.Nc1ccc(C(F)(F)F)cc1.OB(O)c1cccc2ccnn12
InChIInChI=1S/C19H13F3N4.C12H8BrF3N2.C7H7BN2O2.C7H6F3N.C4H2BrClN2/c20-19(21,22)14-6-4-13(5-7-14)10-17-16(11-23-12-24-17)18-3-1-2-15-8-9-25-26(15)18;13-10-6-17-7-18-11(10)5-8-1-3-9(4-2-8)12(14,15)16;11-8(12)7-3-1-2-6-4-5-9-10(6)7;8-7(9,10)5-1-3-6(11)4-2-5;5-3-1-7-2-8-4(3)6/h1-9,11-12H,10H2;1-4,6-7H,5H2;1-5,11-12H;1-4H,11H2;1-2H
InChIKeyBDMGUUCLUFFXJO-UHFFFAOYSA-N
MW1187.96 g/mol
LogP11.44
Rot. Bonds6

About 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine

5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine (PubChem CID 157314978) has the molecular formula C49H36BBr2ClF9N11O2 and a molecular weight of 1187.96 g/mol. Its IUPAC name is 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine
PubChem CID157314978
Molecular FormulaC49H36BBr2ClF9N11O2
Molecular Weight1187.96 g/mol
Exact Mass1185.11
IUPAC Name5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine
SMILESClc1ncncc1Br.FC(F)(F)c1ccc(Cc2ncncc2-c2cccc3ccnn23)cc1.FC(F)(F)c1ccc(Cc2ncncc2Br)cc1.Nc1ccc(C(F)(F)F)cc1.OB(O)c1cccc2ccnn12
InChIInChI=1S/C19H13F3N4.C12H8BrF3N2.C7H7BN2O2.C7H6F3N.C4H2BrClN2/c20-19(21,22)14-6-4-13(5-7-14)10-17-16(11-23-12-24-17)18-3-1-2-15-8-9-25-26(15)18;13-10-6-17-7-18-11(10)5-8-1-3-9(4-2-8)12(14,15)16;11-8(12)7-3-1-2-6-4-5-9-10(6)7;8-7(9,10)5-1-3-6(11)4-2-5;5-3-1-7-2-8-4(3)6/h1-9,11-12H,10H2;1-4,6-7H,5H2;1-5,11-12H;1-4H,11H2;1-2H
InChIKeyBDMGUUCLUFFXJO-UHFFFAOYSA-N
XLogP11.44
TPSA178.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.96
LogP ≤ 511.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;3-bromo-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1H-indol-5-ylboronic acid;hydrochloride
CID 159092589
(1S)-1-[2-[4-(6-bromo-3-chloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
CID 157663418
(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
CID 157734319
4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane
CID 160528231
4-Bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 160907632
4-Bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane
CID 161164308
8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;4-bromo-N-methylpyridin-2-amine;7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;[2-(methylamino)-4-pyridinyl]boronic acid
CID 161615273
8-bromo-6-chloroimidazo[1,2-b]pyridazine;6-chloro-N-(6-piperidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;cyclohexane;6-fluoropyridin-2-amine;phenylboronic acid;6-phenyl-N-(6-piperidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;6-piperidin-1-ylpyridin-2-amine
CID 161938290

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine?
The IUPAC name of 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine (CID 157314978) is 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine.
What is the SMILES notation for 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine?
The canonical SMILES for 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine is Clc1ncncc1Br.FC(F)(F)c1ccc(Cc2ncncc2-c2cccc3ccnn23)cc1.FC(F)(F)c1ccc(Cc2ncncc2Br)cc1.Nc1ccc(C(F)(F)F)cc1.OB(O)c1cccc2ccnn12.
What is the InChIKey of 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine?
The InChIKey is BDMGUUCLUFFXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4.C12H8BrF3N2.C7H7BN2O2.C7H6F3N.C4H2BrClN2/c20-19(21,22)14-6-4-13(5-7-14)10-17-16(11-23-12-24-17)18-3-1-2-15-8-9-25-26(15)18;13-10-6-17-7-18-11(10)5-8-1-3-9(4-2-8)12(14,15)16;11-8(12)7-3-1-2-6-4-5-9-10(6)7;8-7(9,10)5-1-3-6(11)4-2-5;5-3-1-7-2-8-4(3)6/h1-9,11-12H,10H2;1-4,6-7H,5H2;1-5,11-12H;1-4H,11H2;1-2H.
What are the key properties of 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine?
5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine has a molecular weight of 1187.96 g/mol, XLogP of 11.44, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloropyrimidine;5-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine;pyrazolo[1,5-a]pyridin-7-ylboronic acid;4-(trifluoromethyl)aniline;7-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine is sourced from PubChem (CID 157314978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).