5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C24H20F4N4O3S — CID 123571011

IUPAC5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC[C@@H]1O
InChIInChI=1S/C24H20F4N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/t19-,20-/m0/s1
InChIKeyHQLHZAOKIQTSBI-PMACEKPBSA-N
MW520.51 g/mol
LogP4.00
Rot. Bonds4

About 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione

5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 123571011) has the molecular formula C24H20F4N4O3S and a molecular weight of 520.51 g/mol. Its IUPAC name is 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID123571011
Molecular FormulaC24H20F4N4O3S
Molecular Weight520.51 g/mol
Exact Mass520.12
IUPAC Name5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC[C@@H]1O
InChIInChI=1S/C24H20F4N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/t19-,20-/m0/s1
InChIKeyHQLHZAOKIQTSBI-PMACEKPBSA-N
XLogP4.00
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 123571011) is 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC[C@@H]1O.
What is the InChIKey of 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HQLHZAOKIQTSBI-PMACEKPBSA-N. The full InChI is InChI=1S/C24H20F4N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/t19-,20-/m0/s1.
What are the key properties of 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 520.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123571011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).