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

C24H24Cl2FN3O2 — CID 58393746

IUPAC(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1cn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CC[C@@H](O)C3)c(F)c2)c(C)n1
InChIInChI=1S/C24H24Cl2FN3O2/c1-13-11-30(14(2)28-13)16-3-4-23(21(27)9-16)32-24-19-7-15(25)8-20(26)18(19)10-22(24)29-6-5-17(31)12-29/h3-4,7-9,11,17,22,24,31H,5-6,10,12H2,1-2H3/t17-,22+,24+/m1/s1
InChIKeyBIFMPHVSNFRWIO-UWSIMGETSA-N
MW476.38 g/mol
LogP5.05
Rot. Bonds4

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

(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 58393746) has the molecular formula C24H24Cl2FN3O2 and a molecular weight of 476.38 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID58393746
Molecular FormulaC24H24Cl2FN3O2
Molecular Weight476.38 g/mol
Exact Mass475.12
IUPAC Name(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1cn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CC[C@@H](O)C3)c(F)c2)c(C)n1
InChIInChI=1S/C24H24Cl2FN3O2/c1-13-11-30(14(2)28-13)16-3-4-23(21(27)9-16)32-24-19-7-15(25)8-20(26)18(19)10-22(24)29-6-5-17(31)12-29/h3-4,7-9,11,17,22,24,31H,5-6,10,12H2,1-2H3/t17-,22+,24+/m1/s1
InChIKeyBIFMPHVSNFRWIO-UWSIMGETSA-N
XLogP5.05
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310984
(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
1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-4-fluoro-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67309607
1-[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3H-pyrrol-2-one
CID 58394203
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-difluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310213
4-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzenesulfonamide
CID 67311249
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67311481
4-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]morpholine
CID 76775285
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393605
(3R)-1-[(1S,2S)-4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 141341706
3-[3-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 67309793
1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one
CID 67310278

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 58393746) is (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is Cc1cn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CC[C@@H](O)C3)c(F)c2)c(C)n1.
What is the InChIKey of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is BIFMPHVSNFRWIO-UWSIMGETSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O2/c1-13-11-30(14(2)28-13)16-3-4-23(21(27)9-16)32-24-19-7-15(25)8-20(26)18(19)10-22(24)29-6-5-17(31)12-29/h3-4,7-9,11,17,22,24,31H,5-6,10,12H2,1-2H3/t17-,22+,24+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 476.38 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58393746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).