[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone

C14H16F2N2O — CID 102679989

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H16F2N2O/c15-10-3-4-11(12(16)6-10)14(19)18-7-9-2-1-5-17-13(9)8-18/h3-4,6,9,13,17H,1-2,5,7-8H2/t9-,13+/m0/s1
InChIKeyBOVVCHADZARHPR-TVQRCGJNSA-N
MW266.29 g/mol
LogP1.79
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone (PubChem CID 102679989) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
PubChem CID102679989
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H16F2N2O/c15-10-3-4-11(12(16)6-10)14(19)18-7-9-2-1-5-17-13(9)8-18/h3-4,6,9,13,17H,1-2,5,7-8H2/t9-,13+/m0/s1
InChIKeyBOVVCHADZARHPR-TVQRCGJNSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone with MolForge

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107016098
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677233
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 102680084
N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680613
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,4-dihydroxyphenyl)methanone
CID 102680487
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102680252
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672306
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2,3,4-trifluorophenyl)methanone
CID 79749496
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromo-2-fluorophenyl)methanone
CID 107956331
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone (CID 102679989) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone is O=C(c1ccc(F)cc1F)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is BOVVCHADZARHPR-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-10-3-4-11(12(16)6-10)14(19)18-7-9-2-1-5-17-13(9)8-18/h3-4,6,9,13,17H,1-2,5,7-8H2/t9-,13+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 266.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 102679989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).