(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H68B3BrF2N4O10 — CID 162043077

About (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162043077) has the molecular formula C48H68B3BrF2N4O10 and a molecular weight of 1011.43 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162043077
• Molecular Formula: C48H68B3BrF2N4O10
• Molecular Weight: 1011.43 g/mol
• Exact Mass: 1010.44
• IUPAC Name: (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
• InChI: InChI=1S/C21H28BFN2O4.C15H16BrFN2O2.C12H24B2O4/c1-12(13-7-8-15(26)9-13)27-17-11-14(10-16-18(17)19(23)25(6)24-16)22-28-20(2,3)21(4,5)29-22;1-8(9-3-4-11(20)5-9)21-13-7-10(16)6-12-14(13)15(17)19(2)18-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h10-13H,7-9H2,1-6H3;6-9H,3-5H2,1-2H3;1-8H3/t12-,13+;8-,9+;/m11./s1
• InChIKey: YXNOZRTVROBJRI-XLULFJFBSA-N
• XLogP: 9.01
• TPSA: 143.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.43
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162043077) is (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.

What is the InChIKey of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is YXNOZRTVROBJRI-XLULFJFBSA-N. The full InChI is InChI=1S/C21H28BFN2O4.C15H16BrFN2O2.C12H24B2O4/c1-12(13-7-8-15(26)9-13)27-17-11-14(10-16-18(17)19(23)25(6)24-16)22-28-20(2,3)21(4,5)29-22;1-8(9-3-4-11(20)5-9)21-13-7-10(16)6-12-14(13)15(17)19(2)18-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h10-13H,7-9H2,1-6H3;6-9H,3-5H2,1-2H3;1-8H3/t12-,13+;8-,9+;/m11./s1.

What are the key properties of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1011.43 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162043077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).