5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid

C14H16FN3O3 — CID 167108184

IUPAC5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(N2CC3CNCCC3(F)C2=O)cnc1C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-8-4-10(6-17-11(8)12(19)20)18-7-9-5-16-3-2-14(9,15)13(18)21/h4,6,9,16H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyOKYGQKZWBKFJCR-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.75
Rot. Bonds2

About 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid

5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid (PubChem CID 167108184) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid
PubChem CID167108184
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(N2CC3CNCCC3(F)C2=O)cnc1C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-8-4-10(6-17-11(8)12(19)20)18-7-9-5-16-3-2-14(9,15)13(18)21/h4,6,9,16H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyOKYGQKZWBKFJCR-UHFFFAOYSA-N
XLogP0.75
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid (CID 167108184) is 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid is Cc1cc(N2CC3CNCCC3(F)C2=O)cnc1C(=O)O.
What is the InChIKey of 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid?
The InChIKey is OKYGQKZWBKFJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-8-4-10(6-17-11(8)12(19)20)18-7-9-5-16-3-2-14(9,15)13(18)21/h4,6,9,16H,2-3,5,7H2,1H3,(H,19,20).
What are the key properties of 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid?
5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 167108184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).