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

C23H26FN3O6S — CID 71556118

IUPAC2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2CO)cc1
InChIInChI=1S/C23H26FN3O6S/c1-14(2)33-18-4-6-19(7-5-18)34(31,32)26-12-16(10-17(26)13-28)27-22-9-15(24)3-8-20(22)21(25-27)11-23(29)30/h3-9,14,16-17,28H,10-13H2,1-2H3,(H,29,30)/t16-,17+/m1/s1
InChIKeySTERPQDLWHDHTE-SJORKVTESA-N
MW491.54 g/mol
LogP2.59
Rot. Bonds8

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

2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 71556118) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID71556118
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2CO)cc1
InChIInChI=1S/C23H26FN3O6S/c1-14(2)33-18-4-6-19(7-5-18)34(31,32)26-12-16(10-17(26)13-28)27-22-9-15(24)3-8-20(22)21(25-27)11-23(29)30/h3-9,14,16-17,28H,10-13H2,1-2H3,(H,29,30)/t16-,17+/m1/s1
InChIKeySTERPQDLWHDHTE-SJORKVTESA-N
XLogP2.59
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-chloro-1-[(3S)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 57665868
2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-3-yl]acetic acid
CID 57665870
2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-3-yl]acetic acid
CID 57665910
2-[1-[(3R,5S)-5-cyano-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 71556117
2-[6-fluoro-1-[(3R,4S)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 71556119
2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 71556120
2-[6-fluoro-1-[(3R,4R)-1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 71556183
2-[6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 71556184
2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 71556186
2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 71556244
2-[1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 71556245
2-[6-fluoro-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]-N-methylsulfonylacetamide
CID 71556247

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 71556118) is 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-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]2CO)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is STERPQDLWHDHTE-SJORKVTESA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-14(2)33-18-4-6-19(7-5-18)34(31,32)26-12-16(10-17(26)13-28)27-22-9-15(24)3-8-20(22)21(25-27)11-23(29)30/h3-9,14,16-17,28H,10-13H2,1-2H3,(H,29,30)/t16-,17+/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 491.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 71556118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).