1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone

C18H18FN3O — CID 146537465

IUPAC1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone
SMILESCC(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CCC2)CN3)c1F
InChIInChI=1S/C18H18FN3O/c1-10(23)15-14(20)4-3-12(16(15)19)11-7-13-17(21-8-11)22-9-18(13)5-2-6-18/h3-4,7-8H,2,5-6,9,20H2,1H3,(H,21,22)
InChIKeyXTVLGIVVKKZWMK-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.52
Rot. Bonds2

About 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone

1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone (PubChem CID 146537465) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone
PubChem CID146537465
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone
SMILESCC(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CCC2)CN3)c1F
InChIInChI=1S/C18H18FN3O/c1-10(23)15-14(20)4-3-12(16(15)19)11-7-13-17(21-8-11)22-9-18(13)5-2-6-18/h3-4,7-8H,2,5-6,9,20H2,1H3,(H,21,22)
InChIKeyXTVLGIVVKKZWMK-UHFFFAOYSA-N
XLogP3.52
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone?
The IUPAC name of 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone (CID 146537465) is 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone.
What is the SMILES notation for 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone?
The canonical SMILES for 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone is CC(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CCC2)CN3)c1F.
What is the InChIKey of 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone?
The InChIKey is XTVLGIVVKKZWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-10(23)15-14(20)4-3-12(16(15)19)11-7-13-17(21-8-11)22-9-18(13)5-2-6-18/h3-4,7-8H,2,5-6,9,20H2,1H3,(H,21,22).
What are the key properties of 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone?
1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone has a molecular weight of 311.36 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-fluoro-3-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-ylphenyl)ethanone is sourced from PubChem (CID 146537465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).