(5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H24F4N4O3S — CID 58530405

IUPAC(5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CC[C@@H](F)C5)C4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F4N4O3S/c1-37-20-4-3-17(21(12-20)26(28,29)30)14-34-22-5-2-16(10-18(22)13-31-34)11-23-24(35)33(25(36)38-23)9-8-32-7-6-19(27)15-32/h2-5,10-13,19H,6-9,14-15H2,1H3/b23-11-/t19-/m1/s1
InChIKeyDLYDEWPEUXQZOT-MERTWQSDSA-N
MW548.56 g/mol
LogP5.19
Rot. Bonds7

About (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58530405) has the molecular formula C26H24F4N4O3S and a molecular weight of 548.56 g/mol. Its IUPAC name is (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58530405
Molecular FormulaC26H24F4N4O3S
Molecular Weight548.56 g/mol
Exact Mass548.15
IUPAC Name(5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CC[C@@H](F)C5)C4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F4N4O3S/c1-37-20-4-3-17(21(12-20)26(28,29)30)14-34-22-5-2-16(10-18(22)13-31-34)11-23-24(35)33(25(36)38-23)9-8-32-7-6-19(27)15-32/h2-5,10-13,19H,6-9,14-15H2,1H3/b23-11-/t19-/m1/s1
InChIKeyDLYDEWPEUXQZOT-MERTWQSDSA-N
XLogP5.19
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
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 (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58530405) is (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CCN5CC[C@@H](F)C5)C4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DLYDEWPEUXQZOT-MERTWQSDSA-N. The full InChI is InChI=1S/C26H24F4N4O3S/c1-37-20-4-3-17(21(12-20)26(28,29)30)14-34-22-5-2-16(10-18(22)13-31-34)11-23-24(35)33(25(36)38-23)9-8-32-7-6-19(27)15-32/h2-5,10-13,19H,6-9,14-15H2,1H3/b23-11-/t19-/m1/s1.
What are the key properties of (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 548.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).