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

C24H28FN3O5S — CID 86580625

IUPAC2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CC[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)[C@@H](C)C2)cc1
InChIInChI=1S/C24H28FN3O5S/c1-15(2)33-18-5-7-19(8-6-18)34(31,32)27-11-10-22(16(3)14-27)28-23-12-17(25)4-9-20(23)21(26-28)13-24(29)30/h4-9,12,15-16,22H,10-11,13-14H2,1-3H3,(H,29,30)/t16-,22-/m0/s1
InChIKeyYCWAJKHNUDQOGI-AOMKIAJQSA-N
MW489.57 g/mol
LogP3.86
Rot. Bonds7

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

2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid (PubChem CID 86580625) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid
PubChem CID86580625
Molecular FormulaC24H28FN3O5S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CC[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)[C@@H](C)C2)cc1
InChIInChI=1S/C24H28FN3O5S/c1-15(2)33-18-5-7-19(8-6-18)34(31,32)27-11-10-22(16(3)14-27)28-23-12-17(25)4-9-20(23)21(26-28)13-24(29)30/h4-9,12,15-16,22H,10-11,13-14H2,1-3H3,(H,29,30)/t16-,22-/m0/s1
InChIKeyYCWAJKHNUDQOGI-AOMKIAJQSA-N
XLogP3.86
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[6-Fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetic acid
CID 68053737
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,5S)-5-(hydroxymethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 71556118
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-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid (CID 86580625) is 2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CC[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)[C@@H](C)C2)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid?
The InChIKey is YCWAJKHNUDQOGI-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-15(2)33-18-5-7-19(8-6-18)34(31,32)27-11-10-22(16(3)14-27)28-23-12-17(25)4-9-20(23)21(26-28)13-24(29)30/h4-9,12,15-16,22H,10-11,13-14H2,1-3H3,(H,29,30)/t16-,22-/m0/s1.
What are the key properties of 2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid has a molecular weight of 489.57 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-[(3S,4S)-3-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 86580625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).