3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one

C25H20ClFN4O4S — CID 58132555

About 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one

3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one (PubChem CID 58132555) has the molecular formula C25H20ClFN4O4S and a molecular weight of 526.98 g/mol. Its IUPAC name is 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one
• PubChem CID: 58132555
• Molecular Formula: C25H20ClFN4O4S
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.09
• IUPAC Name: 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one
• SMILES: Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F
• InChI: InChI=1S/C25H20ClFN4O4S/c1-13-6-17-21(9-19(13)27)31(11-15-7-14-10-29-30-20(14)8-18(15)26)24(22(32)12-36(2,34)35)23(17)16-4-3-5-28-25(16)33/h3-10H,11-12H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: AUGHCHYSVNXZMH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 117.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one (CID 58132555) is 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?

The canonical SMILES for 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F.

What is the InChIKey of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?

The InChIKey is AUGHCHYSVNXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O4S/c1-13-6-17-21(9-19(13)27)31(11-15-7-14-10-29-30-20(14)8-18(15)26)24(22(32)12-36(2,34)35)23(17)16-4-3-5-28-25(16)33/h3-10H,11-12H2,1-2H3,(H,28,33)(H,29,30).

What are the key properties of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one?

3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one has a molecular weight of 526.98 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).