2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide

C26H19BrF4N4O2 — CID 24957241

IUPAC2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C26H19BrF4N4O2/c1-32-24(36)14-34-13-21(20-8-3-17(27)11-23(20)34)25(37,26(29,30)31)16-2-9-22-15(10-16)12-33-35(22)19-6-4-18(28)5-7-19/h2-13,37H,14H2,1H3,(H,32,36)
InChIKeyWWXMTNJSNFNTRX-UHFFFAOYSA-N
MW575.36 g/mol
LogP5.43
Rot. Bonds5

About 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide

2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide (PubChem CID 24957241) has the molecular formula C26H19BrF4N4O2 and a molecular weight of 575.36 g/mol. Its IUPAC name is 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide
PubChem CID24957241
Molecular FormulaC26H19BrF4N4O2
Molecular Weight575.36 g/mol
Exact Mass574.06
IUPAC Name2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C26H19BrF4N4O2/c1-32-24(36)14-34-13-21(20-8-3-17(27)11-23(20)34)25(37,26(29,30)31)16-2-9-22-15(10-16)12-33-35(22)19-6-4-18(28)5-7-19/h2-13,37H,14H2,1H3,(H,32,36)
InChIKeyWWXMTNJSNFNTRX-UHFFFAOYSA-N
XLogP5.43
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.36
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide (CID 24957241) is 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide?
The InChIKey is WWXMTNJSNFNTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF4N4O2/c1-32-24(36)14-34-13-21(20-8-3-17(27)11-23(20)34)25(37,26(29,30)31)16-2-9-22-15(10-16)12-33-35(22)19-6-4-18(28)5-7-19/h2-13,37H,14H2,1H3,(H,32,36).
What are the key properties of 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide?
2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide has a molecular weight of 575.36 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 24957241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).