2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C22H20FN3O5S — CID 90444694

IUPAC2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3occc3c2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C22H20FN3O5S/c1-13-11-25(32(29,30)16-3-5-21-14(8-16)6-7-31-21)12-20(13)26-19-9-15(23)2-4-17(19)18(24-26)10-22(27)28/h2-9,13,20H,10-12H2,1H3,(H,27,28)/t13-,20+/m1/s1
InChIKeyKMYHXJOECKHNSL-XCLFUZPHSA-N
MW457.48 g/mol
LogP3.43
Rot. Bonds5

About 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 90444694) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID90444694
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3occc3c2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C22H20FN3O5S/c1-13-11-25(32(29,30)16-3-5-21-14(8-16)6-7-31-21)12-20(13)26-19-9-15(23)2-4-17(19)18(24-26)10-22(27)28/h2-9,13,20H,10-12H2,1H3,(H,27,28)/t13-,20+/m1/s1
InChIKeyKMYHXJOECKHNSL-XCLFUZPHSA-N
XLogP3.43
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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)-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-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444560
2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
CID 90444576
2-[1-[(3R,4R)-1-[(5-hydroxy-2-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-6-methoxyindazol-3-yl]acetic acid
CID 130305657
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,4S,5S)-1-(4-ethoxyphenyl)sulfonyl-5-(fluoromethyl)-4,5-dimethylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444695
2-[6-chloro-1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
CID 90274144
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 90444694) is 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is C[C@@H]1CN(S(=O)(=O)c2ccc3occc3c2)C[C@@H]1n1nc(CC(=O)O)c2ccc(F)cc21.
What is the InChIKey of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is KMYHXJOECKHNSL-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-13-11-25(32(29,30)16-3-5-21-14(8-16)6-7-31-21)12-20(13)26-19-9-15(23)2-4-17(19)18(24-26)10-22(27)28/h2-9,13,20H,10-12H2,1H3,(H,27,28)/t13-,20+/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 457.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-1-(1-benzofuran-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 90444694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).