2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C23H26FN3O5S — CID 86580623

About 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 86580623) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• PubChem CID: 86580623
• Molecular Formula: C23H26FN3O5S
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.16
• IUPAC Name: 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2C)cc1
• InChI: InChI=1S/C23H26FN3O5S/c1-14(2)32-18-5-7-19(8-6-18)33(30,31)26-13-17(10-15(26)3)27-22-11-16(24)4-9-20(22)21(25-27)12-23(28)29/h4-9,11,14-15,17H,10,12-13H2,1-3H3,(H,28,29)/t15-,17+/m1/s1
• InChIKey: APXJUHKUJIXCRS-WBVHZDCISA-N
• XLogP: 3.61
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The IUPAC name of 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 86580623) is 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

What is the SMILES notation for 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The canonical SMILES for 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2C)cc1.

What is the InChIKey of 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

The InChIKey is APXJUHKUJIXCRS-WBVHZDCISA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-14(2)32-18-5-7-19(8-6-18)33(30,31)26-13-17(10-15(26)3)27-22-11-16(24)4-9-20(22)21(25-27)12-23(28)29/h4-9,11,14-15,17H,10,12-13H2,1-3H3,(H,28,29)/t15-,17+/m1/s1.

What are the key properties of 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?

2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 475.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-[(3S,5R)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 86580623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).