2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C28H28FN3O5S — CID 163767893

About 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 163767893) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
• PubChem CID: 163767893
• Molecular Formula: C28H28FN3O5S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
• SMILES: C=C[C@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)c(C4=CC=C4)c32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C28H28FN3O5S/c1-4-19-14-20(16-31(19)38(35,36)22-10-8-21(9-11-22)37-17(2)3)32-28-23(25(30-32)15-26(33)34)12-13-24(29)27(28)18-6-5-7-18/h4-13,17,19-20H,1,14-16H2,2-3H3,(H,33,34)/t19-,20+/m0/s1
• InChIKey: MDXSQAIVRSZFJA-VQTJNVASSA-N
• XLogP: 4.73
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

The IUPAC name of 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 163767893) is 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

What is the SMILES notation for 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

The canonical SMILES for 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is C=C[C@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)c(C4=CC=C4)c32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1.

What is the InChIKey of 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

The InChIKey is MDXSQAIVRSZFJA-VQTJNVASSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-4-19-14-20(16-31(19)38(35,36)22-10-8-21(9-11-22)37-17(2)3)32-28-23(25(30-32)15-26(33)34)12-13-24(29)27(28)18-6-5-7-18/h4-13,17,19-20H,1,14-16H2,2-3H3,(H,33,34)/t19-,20+/m0/s1.

What are the key properties of 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 537.61 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(cyclobutadienyl)-1-[(3R,5R)-5-ethenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 163767893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).