2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid

C21H16ClF3N8O3S — CID 162336457

IUPAC2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)n(-c2cc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)ccn2)n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15ClN8OS.C2HF3O2/c1-10-7-16(29)28(27(10)2)15-8-11(5-6-21-15)18-24-19(30-26-18)23-14-4-3-13-12(17(14)20)9-22-25-13;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,22,25)(H,23,24,26);(H,6,7)
InChIKeyWCPAXQXMSVJQJK-UHFFFAOYSA-N
MW552.93 g/mol
LogP4.30
Rot. Bonds4

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162336457) has the molecular formula C21H16ClF3N8O3S and a molecular weight of 552.93 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID162336457
Molecular FormulaC21H16ClF3N8O3S
Molecular Weight552.93 g/mol
Exact Mass552.07
IUPAC Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)n(-c2cc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)ccn2)n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15ClN8OS.C2HF3O2/c1-10-7-16(29)28(27(10)2)15-8-11(5-6-21-15)18-24-19(30-26-18)23-14-4-3-13-12(17(14)20)9-22-25-13;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,22,25)(H,23,24,26);(H,6,7)
InChIKeyWCPAXQXMSVJQJK-UHFFFAOYSA-N
XLogP4.30
TPSA143.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.93
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
CID 157412780
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-fluoro-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 159374831
N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
CID 162330799
2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid
CID 162248037
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid
CID 139481585
3-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxo-3-pyridinyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid
CID 162334005
N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]-2-methoxypyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162318020
N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-3-methylmorpholine-4-carboxamide
CID 139481607
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-N,1-dimethyl-2-oxopyridine-3-carboxamide
CID 139481550
methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate
CID 134284996
[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 139481865
2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139481726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid (CID 162336457) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid is Cc1cc(=O)n(-c2cc(-c3nsc(Nc4ccc5[nH]ncc5c4Cl)n3)ccn2)n1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is WCPAXQXMSVJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN8OS.C2HF3O2/c1-10-7-16(29)28(27(10)2)15-8-11(5-6-21-15)18-24-19(30-26-18)23-14-4-3-13-12(17(14)20)9-22-25-13;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,22,25)(H,23,24,26);(H,6,7).
What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid?
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 552.93 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162336457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).