2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C20H22FN3O5S2 — CID 90444574

About 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 90444574) has the molecular formula C20H22FN3O5S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
• PubChem CID: 90444574
• Molecular Formula: C20H22FN3O5S2
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.10
• IUPAC Name: 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
• SMILES: CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)s1
• InChI: InChI=1S/C20H22FN3O5S2/c1-3-29-19-6-7-20(30-19)31(27,28)23-10-12(2)17(11-23)24-16-8-13(21)4-5-14(16)15(22-24)9-18(25)26/h4-8,12,17H,3,9-11H2,1-2H3,(H,25,26)/t12-,17+/m1/s1
• InChIKey: LLPRDBCHRHRAPP-PXAZEXFGSA-N
• XLogP: 3.14
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

The IUPAC name of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 90444574) is 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)cc43)C2)s1.

What is the InChIKey of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

The InChIKey is LLPRDBCHRHRAPP-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H22FN3O5S2/c1-3-29-19-6-7-20(30-19)31(27,28)23-10-12(2)17(11-23)24-16-8-13(21)4-5-14(16)15(22-24)9-18(25)26/h4-8,12,17H,3,9-11H2,1-2H3,(H,25,26)/t12-,17+/m1/s1.

What are the key properties of 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?

2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 467.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3R,4R)-1-(5-ethoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 90444574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).