[7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone

C19H14BrF3N2O2 — CID 166101988

IUPAC[7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)c1c2cccc(Br)c2nn1C1CCCCO1
InChIInChI=1S/C19H14BrF3N2O2/c20-12-5-3-4-11-17(12)24-25(15-6-1-2-7-27-15)18(11)19(26)10-8-13(21)16(23)14(22)9-10/h3-5,8-9,15H,1-2,6-7H2
InChIKeyVLQXQRYLCBNBTP-UHFFFAOYSA-N
MW439.23 g/mol
LogP5.15
Rot. Bonds3

About [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone

[7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 166101988) has the molecular formula C19H14BrF3N2O2 and a molecular weight of 439.23 g/mol. Its IUPAC name is [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID166101988
Molecular FormulaC19H14BrF3N2O2
Molecular Weight439.23 g/mol
Exact Mass438.02
IUPAC Name[7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)c1c2cccc(Br)c2nn1C1CCCCO1
InChIInChI=1S/C19H14BrF3N2O2/c20-12-5-3-4-11-17(12)24-25(15-6-1-2-7-27-15)18(11)19(26)10-8-13(21)16(23)14(22)9-10/h3-5,8-9,15H,1-2,6-7H2
InChIKeyVLQXQRYLCBNBTP-UHFFFAOYSA-N
XLogP5.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.23
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone (CID 166101988) is [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)c1c2cccc(Br)c2nn1C1CCCCO1.
What is the InChIKey of [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is VLQXQRYLCBNBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N2O2/c20-12-5-3-4-11-17(12)24-25(15-6-1-2-7-27-15)18(11)19(26)10-8-13(21)16(23)14(22)9-10/h3-5,8-9,15H,1-2,6-7H2.
What are the key properties of [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
[7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 439.23 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 166101988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).