(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

C23H22Cl2FN3O4S — CID 67309827

IUPAC(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1nccn1-c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1
InChIInChI=1S/C23H22Cl2FN3O4S/c1-34(31,32)23-27-5-7-29(23)14-2-3-21(19(26)10-14)33-22-17-8-13(24)9-18(25)16(17)11-20(22)28-6-4-15(30)12-28/h2-3,5,7-10,15,20,22,30H,4,6,11-12H2,1H3/t15-,20+,22-/m1/s1
InChIKeyRVOOEKWQIOAQLX-UPKQVVFYSA-N
MW526.42 g/mol
LogP3.83
Rot. Bonds5

About (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 67309827) has the molecular formula C23H22Cl2FN3O4S and a molecular weight of 526.42 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID67309827
Molecular FormulaC23H22Cl2FN3O4S
Molecular Weight526.42 g/mol
Exact Mass525.07
IUPAC Name(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1nccn1-c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1
InChIInChI=1S/C23H22Cl2FN3O4S/c1-34(31,32)23-27-5-7-29(23)14-2-3-21(19(26)10-14)33-22-17-8-13(24)9-18(25)16(17)11-20(22)28-6-4-15(30)12-28/h2-3,5,7-10,15,20,22,30H,4,6,11-12H2,1H3/t15-,20+,22-/m1/s1
InChIKeyRVOOEKWQIOAQLX-UPKQVVFYSA-N
XLogP3.83
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 67309827) is (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is CS(=O)(=O)c1nccn1-c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1.
What is the InChIKey of (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is RVOOEKWQIOAQLX-UPKQVVFYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O4S/c1-34(31,32)23-27-5-7-29(23)14-2-3-21(19(26)10-14)33-22-17-8-13(24)9-18(25)16(17)11-20(22)28-6-4-15(30)12-28/h2-3,5,7-10,15,20,22,30H,4,6,11-12H2,1H3/t15-,20+,22-/m1/s1.
What are the key properties of (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 526.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67309827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).