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

C21H17ClF4N6O3S — CID 159374831

About 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

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 (PubChem CID 159374831) has the molecular formula C21H17ClF4N6O3S and a molecular weight of 544.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159374831
• Molecular Formula: C21H17ClF4N6O3S
• Molecular Weight: 544.92 g/mol
• Exact Mass: 544.07
• IUPAC Name: 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
• SMILES: CC(C)NC(=O)c1cc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)ccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H16ClFN6OS.C2HF3O2/c1-9(2)23-18(28)11-7-10(3-4-13(11)21)17-25-19(29-27-17)24-15-6-5-14-12(16(15)20)8-22-26-14;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,22,26)(H,23,28)(H,24,25,27);(H,6,7)
• InChIKey: SWQHDANTSBGXJI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.92
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)NC(=O)c1cc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)ccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is SWQHDANTSBGXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6OS.C2HF3O2/c1-9(2)23-18(28)11-7-10(3-4-13(11)21)17-25-19(29-27-17)24-15-6-5-14-12(16(15)20)8-22-26-14;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,22,26)(H,23,28)(H,24,25,27);(H,6,7).

What are the key properties of 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?

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 has a molecular weight of 544.92 g/mol, XLogP of 5.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159374831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).