5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C32H31FN4O3S — CID 170273894

About 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 170273894) has the molecular formula C32H31FN4O3S and a molecular weight of 570.69 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
• PubChem CID: 170273894
• Molecular Formula: C32H31FN4O3S
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.21
• IUPAC Name: 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
• SMILES: Cc1ccc(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1
• InChI: InChI=1S/C32H31FN4O3S/c1-22-9-11-28(33)30(15-22)41(39,40)36-14-13-32(21-36,18-24-7-5-4-6-8-24)27-17-25-19-34-37(29(25)16-23(27)2)26-10-12-31(38)35(3)20-26/h4-12,15-17,19-20H,13-14,18,21H2,1-3H3
• InChIKey: VTIRLTDBMOZLEK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 77.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 170273894) is 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1ccc(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1.

What is the InChIKey of 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?

The InChIKey is VTIRLTDBMOZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O3S/c1-22-9-11-28(33)30(15-22)41(39,40)36-14-13-32(21-36,18-24-7-5-4-6-8-24)27-17-25-19-34-37(29(25)16-23(27)2)26-10-12-31(38)35(3)20-26/h4-12,15-17,19-20H,13-14,18,21H2,1-3H3.

What are the key properties of 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?

5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 570.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 170273894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).