(3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol

C23H23ClF2N4O2 — CID 122553224

IUPAC(3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@]2(F)N2CC[C@@H](O)C2)c(F)c1
InChIInChI=1S/C23H23ClF2N4O2/c1-13-27-28-14(2)30(13)17-5-6-21(20(25)10-17)32-22-19-9-16(24)4-3-15(19)11-23(22,26)29-8-7-18(31)12-29/h3-6,9-10,18,22,31H,7-8,11-12H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyYHCSTVNNNMUZFO-YFXJRYMSSA-N
MW460.91 g/mol
LogP4.09
Rot. Bonds4

About (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol

(3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol (PubChem CID 122553224) has the molecular formula C23H23ClF2N4O2 and a molecular weight of 460.91 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol
PubChem CID122553224
Molecular FormulaC23H23ClF2N4O2
Molecular Weight460.91 g/mol
Exact Mass460.15
IUPAC Name(3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@]2(F)N2CC[C@@H](O)C2)c(F)c1
InChIInChI=1S/C23H23ClF2N4O2/c1-13-27-28-14(2)30(13)17-5-6-21(20(25)10-17)32-22-19-9-16(24)4-3-15(19)11-23(22,26)29-8-7-18(31)12-29/h3-6,9-10,18,22,31H,7-8,11-12H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyYHCSTVNNNMUZFO-YFXJRYMSSA-N
XLogP4.09
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

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
4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
CID 58393554
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
N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 58393600
(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
(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
(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-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
CID 173094096
1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310643
(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-[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-[(1S,2S)-6-chloro-1-(2-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 141341679

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol (CID 122553224) is (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol is Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@]2(F)N2CC[C@@H](O)C2)c(F)c1.
What is the InChIKey of (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol?
The InChIKey is YHCSTVNNNMUZFO-YFXJRYMSSA-N. The full InChI is InChI=1S/C23H23ClF2N4O2/c1-13-27-28-14(2)30(13)17-5-6-21(20(25)10-17)32-22-19-9-16(24)4-3-15(19)11-23(22,26)29-8-7-18(31)12-29/h3-6,9-10,18,22,31H,7-8,11-12H2,1-2H3/t18-,22+,23-/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol has a molecular weight of 460.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 122553224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).