N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C31H27BBrF6N9O4S2 — CID 159375821

IUPACN-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCc1ccccc1C(=O)Nc1ncc(Br)s1.Cc1cccnc1C(=O)Nc1ncc(-c2cc(C(F)(F)F)nn2C)s1.Cn1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C15H12F3N5OS.C11H9BrN2OS.C5H6BF3N2O2/c1-8-4-3-5-19-12(8)13(24)21-14-20-7-10(25-14)9-6-11(15(16,17)18)22-23(9)2;1-7-4-2-3-5-8(7)10(15)14-11-13-6-9(12)16-11;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-7H,1-2H3,(H,20,21,24);2-6H,1H3,(H,13,14,15);2,12-13H,1H3
InChIKeyLKHMNZBWOZYXHP-UHFFFAOYSA-N
MW858.45 g/mol
LogP6.10
Rot. Bonds6

About N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 159375821) has the molecular formula C31H27BBrF6N9O4S2 and a molecular weight of 858.45 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID159375821
Molecular FormulaC31H27BBrF6N9O4S2
Molecular Weight858.45 g/mol
Exact Mass857.08
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCc1ccccc1C(=O)Nc1ncc(Br)s1.Cc1cccnc1C(=O)Nc1ncc(-c2cc(C(F)(F)F)nn2C)s1.Cn1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C15H12F3N5OS.C11H9BrN2OS.C5H6BF3N2O2/c1-8-4-3-5-19-12(8)13(24)21-14-20-7-10(25-14)9-6-11(15(16,17)18)22-23(9)2;1-7-4-2-3-5-8(7)10(15)14-11-13-6-9(12)16-11;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-7H,1-2H3,(H,20,21,24);2-6H,1H3,(H,13,14,15);2,12-13H,1H3
InChIKeyLKHMNZBWOZYXHP-UHFFFAOYSA-N
XLogP6.10
TPSA172.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.45
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]benzamide
CID 88576608
2-[5-methyl-4-[4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049673
2-[4-[4-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049689
1-[(2-methylpyridin-4-yl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448736
1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448785
5-methyl-1-(pyridin-2-ylmethyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448786
3-methyl-N-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 56848091
N-[5-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]-3-methylpyridine-2-carboxamide
CID 56848142
3-methyl-N-[5-[2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 56848194
1-cyclopentyl-N-[(3S)-5-(4,4-difluoropiperidin-1-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopentan-3-yl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226875
N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 144338805
2-methyl-N-[5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 144338831

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 159375821) is N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is Cc1ccccc1C(=O)Nc1ncc(Br)s1.Cc1cccnc1C(=O)Nc1ncc(-c2cc(C(F)(F)F)nn2C)s1.Cn1nc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is LKHMNZBWOZYXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5OS.C11H9BrN2OS.C5H6BF3N2O2/c1-8-4-3-5-19-12(8)13(24)21-14-20-7-10(25-14)9-6-11(15(16,17)18)22-23(9)2;1-7-4-2-3-5-8(7)10(15)14-11-13-6-9(12)16-11;1-11-4(6(12)13)2-3(10-11)5(7,8)9/h3-7H,1-2H3,(H,20,21,24);2-6H,1H3,(H,13,14,15);2,12-13H,1H3.
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 858.45 g/mol, XLogP of 6.10, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-2-methylbenzamide;3-methyl-N-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 159375821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).