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

C24H25FN4O5S — CID 123597315

IUPAC2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILES[C-]#[N+][C@]1(C)C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H25FN4O5S/c1-15(2)34-18-6-8-19(9-7-18)35(32,33)28-14-17(13-24(28,3)26-4)29-22-11-16(25)5-10-20(22)21(27-29)12-23(30)31/h5-11,15,17H,12-14H2,1-3H3,(H,30,31)/t17-,24+/m1/s1
InChIKeyJHWUFMOHWLOBTK-OSPHWJPCSA-N
MW500.55 g/mol
LogP3.86
Rot. Bonds7

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

2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 123597315) has the molecular formula C24H25FN4O5S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID123597315
Molecular FormulaC24H25FN4O5S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILES[C-]#[N+][C@]1(C)C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H25FN4O5S/c1-15(2)34-18-6-8-19(9-7-18)35(32,33)28-14-17(13-24(28,3)26-4)29-22-11-16(25)5-10-20(22)21(27-29)12-23(30)31/h5-11,15,17H,12-14H2,1-3H3,(H,30,31)/t17-,24+/m1/s1
InChIKeyJHWUFMOHWLOBTK-OSPHWJPCSA-N
XLogP3.86
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 123597315) is 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-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-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is [C-]#[N+][C@]1(C)C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is JHWUFMOHWLOBTK-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H25FN4O5S/c1-15(2)34-18-6-8-19(9-7-18)35(32,33)28-14-17(13-24(28,3)26-4)29-22-11-16(25)5-10-20(22)21(27-29)12-23(30)31/h5-11,15,17H,12-14H2,1-3H3,(H,30,31)/t17-,24+/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 500.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,5S)-5-isocyano-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 123597315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).