3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

C17H28BClFNO4 — CID 90671042

IUPAC3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccnc(F)c1Cl
InChIInChI=1S/C17H28BClFNO4/c1-14(2,22)16(5,6)24-18(25-17(7,8)15(3,4)23)11-9-10-21-13(20)12(11)19/h9-10,22-23H,1-8H3
InChIKeyRUAPMMZAEGAXLH-UHFFFAOYSA-N
MW375.68 g/mol
LogP2.70
Rot. Bonds7

About 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671042) has the molecular formula C17H28BClFNO4 and a molecular weight of 375.68 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671042
Molecular FormulaC17H28BClFNO4
Molecular Weight375.68 g/mol
Exact Mass375.18
IUPAC Name3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccnc(F)c1Cl
InChIInChI=1S/C17H28BClFNO4/c1-14(2,22)16(5,6)24-18(25-17(7,8)15(3,4)23)11-9-10-21-13(20)12(11)19/h9-10,22-23H,1-8H3
InChIKeyRUAPMMZAEGAXLH-UHFFFAOYSA-N
XLogP2.70
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 171371133
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid
CID 66927594
3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
CID 90671050
[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 163198737
(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 133054110
(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 51358216
(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90014189
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-8-ylborinic acid
CID 51358263
(4,6-dimethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 154810170
(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 67079492
(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 67256624
(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68694715

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671042) is 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccnc(F)c1Cl.
What is the InChIKey of 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is RUAPMMZAEGAXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BClFNO4/c1-14(2,22)16(5,6)24-18(25-17(7,8)15(3,4)23)11-9-10-21-13(20)12(11)19/h9-10,22-23H,1-8H3.
What are the key properties of 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 375.68 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).