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

C21H20ClF3N6O4S — CID 160726756

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

5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 160726756) has the molecular formula C21H20ClF3N6O4S and a molecular weight of 544.94 g/mol. Its IUPAC name is 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 160726756
• Molecular Formula: C21H20ClF3N6O4S
• Molecular Weight: 544.94 g/mol
• Exact Mass: 544.09
• IUPAC Name: 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid
• SMILES: COCc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)cn(C(C)C)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19ClN6O2S.C2HF3O2/c1-10(2)26-8-11(6-12(9-28-3)18(26)27)17-24-25-19(29-17)22-15-5-4-14-13(16(15)20)7-21-23-14;3-2(4,5)1(6)7/h4-8,10H,9H2,1-3H3,(H,21,23)(H,22,25);(H,6,7)
• InChIKey: MXIYAYAAHZWJOP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.94
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid (CID 160726756) is 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid is COCc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)cn(C(C)C)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is MXIYAYAAHZWJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2S.C2HF3O2/c1-10(2)26-8-11(6-12(9-28-3)18(26)27)17-24-25-19(29-17)22-15-5-4-14-13(16(15)20)7-21-23-14;3-2(4,5)1(6)7/h4-8,10H,9H2,1-3H3,(H,21,23)(H,22,25);(H,6,7).

What are the key properties of 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid?

5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 544.94 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160726756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).