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

C20H19F2N3O5S — CID 130305469

IUPAC2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn([C@@H]2C[C@@H](CF)N(S(=O)(=O)c3ccc(O)cc3)C2)c2cc(F)ccc12
InChIInChI=1S/C20H19F2N3O5S/c21-10-13-8-14(11-24(13)31(29,30)16-4-2-15(26)3-5-16)25-19-7-12(22)1-6-17(19)18(23-25)9-20(27)28/h1-7,13-14,26H,8-11H2,(H,27,28)/t13-,14+/m0/s1
InChIKeyMMKWZDOXMJBKCL-UONOGXRCSA-N
MW451.45 g/mol
LogP2.48
Rot. Bonds6

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

2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305469) has the molecular formula C20H19F2N3O5S and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305469
Molecular FormulaC20H19F2N3O5S
Molecular Weight451.45 g/mol
Exact Mass451.10
IUPAC Name2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn([C@@H]2C[C@@H](CF)N(S(=O)(=O)c3ccc(O)cc3)C2)c2cc(F)ccc12
InChIInChI=1S/C20H19F2N3O5S/c21-10-13-8-14(11-24(13)31(29,30)16-4-2-15(26)3-5-16)25-19-7-12(22)1-6-17(19)18(23-25)9-20(27)28/h1-7,13-14,26H,8-11H2,(H,27,28)/t13-,14+/m0/s1
InChIKeyMMKWZDOXMJBKCL-UONOGXRCSA-N
XLogP2.48
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305469) is 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is O=C(O)Cc1nn([C@@H]2C[C@@H](CF)N(S(=O)(=O)c3ccc(O)cc3)C2)c2cc(F)ccc12.
What is the InChIKey of 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is MMKWZDOXMJBKCL-UONOGXRCSA-N. The full InChI is InChI=1S/C20H19F2N3O5S/c21-10-13-8-14(11-24(13)31(29,30)16-4-2-15(26)3-5-16)25-19-7-12(22)1-6-17(19)18(23-25)9-20(27)28/h1-7,13-14,26H,8-11H2,(H,27,28)/t13-,14+/m0/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 451.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,5S)-5-(fluoromethyl)-1-(4-hydroxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).