2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C25H30FN3O5S — CID 90444504

About 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444504) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• PubChem CID: 90444504
• Molecular Formula: C25H30FN3O5S
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.19
• IUPAC Name: 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
• SMILES: CCC[C@@H]1CN(S(=O)(=O)c2ccc(OC(C)C)cc2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)cc21
• InChI: InChI=1S/C25H30FN3O5S/c1-4-5-17-14-28(35(32,33)20-9-7-19(8-10-20)34-16(2)3)15-24(17)29-23-12-18(26)6-11-21(23)22(27-29)13-25(30)31/h6-12,16-17,24H,4-5,13-15H2,1-3H3,(H,30,31)/t17-,24+/m1/s1
• InChIKey: VGGJHQGVGTWHTB-OSPHWJPCSA-N
• XLogP: 4.25
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444504) is 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

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

The canonical SMILES for 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CCC[C@@H]1CN(S(=O)(=O)c2ccc(OC(C)C)cc2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)cc21.

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

The InChIKey is VGGJHQGVGTWHTB-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-4-5-17-14-28(35(32,33)20-9-7-19(8-10-20)34-16(2)3)15-24(17)29-23-12-18(26)6-11-21(23)22(27-29)13-25(30)31/h6-12,16-17,24H,4-5,13-15H2,1-3H3,(H,30,31)/t17-,24+/m1/s1.

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

2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 503.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).