2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C24H26FN3O5S — CID 130305628

IUPAC2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C3CCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(F)c1
InChIInChI=1S/C24H26FN3O5S/c1-33-16-9-10-23(19(25)11-16)34(31,32)27-13-18(15-5-4-6-15)22(14-27)28-21-8-3-2-7-17(21)20(26-28)12-24(29)30/h2-3,7-11,15,18,22H,4-6,12-14H2,1H3,(H,29,30)/t18-,22-/m0/s1
InChIKeyWUSCDWISDLMKIY-AVRDEDQJSA-N
MW487.55 g/mol
LogP3.47
Rot. Bonds7

About 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305628) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305628
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Name2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C3CCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(F)c1
InChIInChI=1S/C24H26FN3O5S/c1-33-16-9-10-23(19(25)11-16)34(31,32)27-13-18(15-5-4-6-15)22(14-27)28-21-8-3-2-7-17(21)20(26-28)12-24(29)30/h2-3,7-11,15,18,22H,4-6,12-14H2,1H3,(H,29,30)/t18-,22-/m0/s1
InChIKeyWUSCDWISDLMKIY-AVRDEDQJSA-N
XLogP3.47
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(3R)-4-cyclobutyl-1-[4-ethoxy-2-(3-hydroxypropyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305612
2-[6-fluoro-1-[(3R,4R)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444608
2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
2-[1-[(3R,4R)-4-(cyclopentylmethyl)-1-[4-ethoxy-2-(2-hydroxyethyl)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305457
2-[6-methoxy-1-[(3R,4R)-4-methyl-1-[(6-oxo-1H-pyridazin-3-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305773
2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
CID 130305657
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
2-[1-[(3R,4R)-4-methyl-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444565
2-[1-[(3R,4R)-1-[(7-cyclopentyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305266
2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444510
2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444504
2-[1-[(3S,4S)-4-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90274112

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305628) is 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is COc1ccc(S(=O)(=O)N2C[C@@H](C3CCC3)[C@@H](n3nc(CC(=O)O)c4ccccc43)C2)c(F)c1.
What is the InChIKey of 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is WUSCDWISDLMKIY-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-33-16-9-10-23(19(25)11-16)34(31,32)27-13-18(15-5-4-6-15)22(14-27)28-21-8-3-2-7-17(21)20(26-28)12-24(29)30/h2-3,7-11,15,18,22H,4-6,12-14H2,1H3,(H,29,30)/t18-,22-/m0/s1.
What are the key properties of 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 487.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-4-cyclobutyl-1-(2-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).