2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C22H24FN3O5S — CID 90274008

IUPAC2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)[C@@](C)(F)C2)cc1
InChIInChI=1S/C22H24FN3O5S/c1-3-31-15-8-10-16(11-9-15)32(29,30)25-13-20(22(2,23)14-25)26-19-7-5-4-6-17(19)18(24-26)12-21(27)28/h4-11,20H,3,12-14H2,1-2H3,(H,27,28)/t20-,22-/m0/s1
InChIKeyIIARQSHFSAOUGF-UNMCSNQZSA-N
MW461.52 g/mol
LogP3.04
Rot. Bonds7

About 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90274008) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90274008
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)[C@@](C)(F)C2)cc1
InChIInChI=1S/C22H24FN3O5S/c1-3-31-15-8-10-16(11-9-15)32(29,30)25-13-20(22(2,23)14-25)26-19-7-5-4-6-17(19)18(24-26)12-21(27)28/h4-11,20H,3,12-14H2,1-2H3,(H,27,28)/t20-,22-/m0/s1
InChIKeyIIARQSHFSAOUGF-UNMCSNQZSA-N
XLogP3.04
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90274008) is 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CCOc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccccc43)[C@@](C)(F)C2)cc1.
What is the InChIKey of 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is IIARQSHFSAOUGF-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-3-31-15-8-10-16(11-9-15)32(29,30)25-13-20(22(2,23)14-25)26-19-7-5-4-6-17(19)18(24-26)12-21(27)28/h4-11,20H,3,12-14H2,1-2H3,(H,27,28)/t20-,22-/m0/s1.
What are the key properties of 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 461.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-fluoro-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90274008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).