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

C29H30FN3O7S — CID 90444646

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

2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444646) has the molecular formula C29H30FN3O7S and a molecular weight of 583.64 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• PubChem CID: 90444646
• Molecular Formula: C29H30FN3O7S
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)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]2COc2ccccc2O)cc1
• InChI: InChI=1S/C29H30FN3O7S/c1-18(2)40-22-8-10-23(11-9-22)41(37,38)32-16-20(14-21(32)17-39-28-6-4-3-5-27(28)34)33-26-13-19(30)7-12-24(26)25(31-33)15-29(35)36/h3-13,18,20-21,34H,14-17H2,1-2H3,(H,35,36)/t20-,21-/m1/s1
• InChIKey: ICIFAVBTZNDLIT-NHCUHLMSSA-N
• XLogP: 4.38
• TPSA: 131.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444646) is 2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

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

The canonical SMILES for 2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)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]2COc2ccccc2O)cc1.

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

The InChIKey is ICIFAVBTZNDLIT-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H30FN3O7S/c1-18(2)40-22-8-10-23(11-9-22)41(37,38)32-16-20(14-21(32)17-39-28-6-4-3-5-27(28)34)33-26-13-19(30)7-12-24(26)25(31-33)15-29(35)36/h3-13,18,20-21,34H,14-17H2,1-2H3,(H,35,36)/t20-,21-/m1/s1.

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

2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 583.64 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-[(3R,5R)-5-[(2-hydroxyphenoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).