3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C16H19BFN3O2 — CID 155744981

IUPAC3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)c(-c3ccnc(F)c3)c2)OC1(C)C
InChIInChI=1S/C16H19BFN3O2/c1-15(2)16(3,4)23-17(22-15)11-8-12(14(19)21-9-11)10-5-6-20-13(18)7-10/h5-9H,1-4H3,(H2,19,21)
InChIKeyUNNVSZJQLSWVQF-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.16
Rot. Bonds2

About 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 155744981) has the molecular formula C16H19BFN3O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID155744981
Molecular FormulaC16H19BFN3O2
Molecular Weight315.16 g/mol
Exact Mass315.16
IUPAC Name3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2cnc(N)c(-c3ccnc(F)c3)c2)OC1(C)C
InChIInChI=1S/C16H19BFN3O2/c1-15(2)16(3,4)23-17(22-15)11-8-12(14(19)21-9-11)10-5-6-20-13(18)7-10/h5-9H,1-4H3,(H2,19,21)
InChIKeyUNNVSZJQLSWVQF-UHFFFAOYSA-N
XLogP2.16
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 155744981) is 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2cnc(N)c(-c3ccnc(F)c3)c2)OC1(C)C.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is UNNVSZJQLSWVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFN3O2/c1-15(2)16(3,4)23-17(22-15)11-8-12(14(19)21-9-11)10-5-6-20-13(18)7-10/h5-9H,1-4H3,(H2,19,21).
What are the key properties of 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 315.16 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 155744981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).