5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one

C21H25BFN3O3 — CID 166094424

IUPAC5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)c(F)nc3N)cc21
InChIInChI=1S/C21H25BFN3O3/c1-19(2)14-9-11(7-8-12(14)18(27)26-19)13-10-15(16(23)25-17(13)24)22-28-20(3,4)21(5,6)29-22/h7-10H,1-6H3,(H2,24,25)(H,26,27)
InChIKeyWCTLTYMUPMNERH-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.75
Rot. Bonds2

About 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one

5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 166094424) has the molecular formula C21H25BFN3O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one
PubChem CID166094424
Molecular FormulaC21H25BFN3O3
Molecular Weight397.26 g/mol
Exact Mass397.20
IUPAC Name5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)c(F)nc3N)cc21
InChIInChI=1S/C21H25BFN3O3/c1-19(2)14-9-11(7-8-12(14)18(27)26-19)13-10-15(16(23)25-17(13)24)22-28-20(3,4)21(5,6)29-22/h7-10H,1-6H3,(H2,24,25)(H,26,27)
InChIKeyWCTLTYMUPMNERH-UHFFFAOYSA-N
XLogP2.75
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one (CID 166094424) is 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one is CC1(C)NC(=O)c2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)c(F)nc3N)cc21.
What is the InChIKey of 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is WCTLTYMUPMNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BFN3O3/c1-19(2)14-9-11(7-8-12(14)18(27)26-19)13-10-15(16(23)25-17(13)24)22-28-20(3,4)21(5,6)29-22/h7-10H,1-6H3,(H2,24,25)(H,26,27).
What are the key properties of 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one?
5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 397.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 166094424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).