[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C17H22FN3O5S — CID 129003242

IUPAC[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCOc1cc(F)c(S(=O)(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)cc1OC
InChIInChI=1S/C17H22FN3O5S/c1-20-7-11(6-19-20)13-9-21(8-12(13)10-22)27(23,24)17-5-16(26-3)15(25-2)4-14(17)18/h4-7,12-13,22H,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyDTODFRGWTOKIFB-STQMWFEESA-N
MW399.44 g/mol
LogP0.97
Rot. Bonds6

About [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 129003242) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID129003242
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCOc1cc(F)c(S(=O)(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)cc1OC
InChIInChI=1S/C17H22FN3O5S/c1-20-7-11(6-19-20)13-9-21(8-12(13)10-22)27(23,24)17-5-16(26-3)15(25-2)4-14(17)18/h4-7,12-13,22H,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyDTODFRGWTOKIFB-STQMWFEESA-N
XLogP0.97
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129005382
5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129003128
[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 128996429
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 128969076
[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430108
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031393
1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
CID 5305602
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[[(2S)-oxan-2-yl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 129334972
1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-3-ol
CID 43502996
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004042

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 129003242) is [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is COc1cc(F)c(S(=O)(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)cc1OC.
What is the InChIKey of [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is DTODFRGWTOKIFB-STQMWFEESA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-20-7-11(6-19-20)13-9-21(8-12(13)10-22)27(23,24)17-5-16(26-3)15(25-2)4-14(17)18/h4-7,12-13,22H,8-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 399.44 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 129003242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).