[2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone

C25H26BF3N2O4 — CID 166102368

IUPAC[2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC1(C)OB(c2cccc3c(C(=O)c4cc(F)c(F)c(F)c4)n(C4CCCCO4)nc23)OC1(C)C
InChIInChI=1S/C25H26BF3N2O4/c1-24(2)25(3,4)35-26(34-24)16-9-7-8-15-21(16)30-31(19-10-5-6-11-33-19)22(15)23(32)14-12-17(27)20(29)18(28)13-14/h7-9,12-13,19H,5-6,10-11H2,1-4H3
InChIKeyGCMBZCRCBKTDJW-UHFFFAOYSA-N
MW486.30 g/mol
LogP4.68
Rot. Bonds4

About [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone

[2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 166102368) has the molecular formula C25H26BF3N2O4 and a molecular weight of 486.30 g/mol. Its IUPAC name is [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID166102368
Molecular FormulaC25H26BF3N2O4
Molecular Weight486.30 g/mol
Exact Mass486.19
IUPAC Name[2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC1(C)OB(c2cccc3c(C(=O)c4cc(F)c(F)c(F)c4)n(C4CCCCO4)nc23)OC1(C)C
InChIInChI=1S/C25H26BF3N2O4/c1-24(2)25(3,4)35-26(34-24)16-9-7-8-15-21(16)30-31(19-10-5-6-11-33-19)22(15)23(32)14-12-17(27)20(29)18(28)13-14/h7-9,12-13,19H,5-6,10-11H2,1-4H3
InChIKeyGCMBZCRCBKTDJW-UHFFFAOYSA-N
XLogP4.68
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone (CID 166102368) is [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone is CC1(C)OB(c2cccc3c(C(=O)c4cc(F)c(F)c(F)c4)n(C4CCCCO4)nc23)OC1(C)C.
What is the InChIKey of [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is GCMBZCRCBKTDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BF3N2O4/c1-24(2)25(3,4)35-26(34-24)16-9-7-8-15-21(16)30-31(19-10-5-6-11-33-19)22(15)23(32)14-12-17(27)20(29)18(28)13-14/h7-9,12-13,19H,5-6,10-11H2,1-4H3.
What are the key properties of [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone?
[2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 486.30 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 166102368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).