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

C23H23ClF2N4O2 — CID 67309607

IUPAC1-[(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
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC(O)C2)c(F)c1
InChIInChI=1S/C23H23ClF2N4O2/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3/t16?,21-,23-/m0/s1
InChIKeyMTHJOVWWOASOKU-JOVCLPEHSA-N
MW460.91 g/mol
LogP3.93
Rot. Bonds4

About 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

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 (PubChem CID 67309607) has the molecular formula C23H23ClF2N4O2 and a molecular weight of 460.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID67309607
Molecular FormulaC23H23ClF2N4O2
Molecular Weight460.91 g/mol
Exact Mass460.15
IUPAC Name1-[(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
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC(O)C2)c(F)c1
InChIInChI=1S/C23H23ClF2N4O2/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3/t16?,21-,23-/m0/s1
InChIKeyMTHJOVWWOASOKU-JOVCLPEHSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC(O)C2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is MTHJOVWWOASOKU-JOVCLPEHSA-N. The full InChI is InChI=1S/C23H23ClF2N4O2/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3/t16?,21-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.91 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67309607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).