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

C15H19F2N3O — CID 102681991

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide
SMILESO=C(CN1CC2CCCNC2C1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C15H19F2N3O/c16-11-4-12(17)6-13(5-11)19-15(21)9-20-7-10-2-1-3-18-14(10)8-20/h4-6,10,14,18H,1-3,7-9H2,(H,19,21)
InChIKeyIOKBHRILINXCBX-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.59
Rot. Bonds3

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

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide (PubChem CID 102681991) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide
PubChem CID102681991
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide
SMILESO=C(CN1CC2CCCNC2C1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C15H19F2N3O/c16-11-4-12(17)6-13(5-11)19-15(21)9-20-7-10-2-1-3-18-14(10)8-20/h4-6,10,14,18H,1-3,7-9H2,(H,19,21)
InChIKeyIOKBHRILINXCBX-UHFFFAOYSA-N
XLogP1.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3-fluorophenyl)acetamide
CID 102682225
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2,4-difluorophenyl)acetamide
CID 102682859
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide
CID 102683207
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 102682851
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 102682516
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-carbamoylacetamide
CID 102683124
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 102683011
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 102683223
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide
CID 102682485
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 102683128

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide (CID 102681991) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide is O=C(CN1CC2CCCNC2C1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide?
The InChIKey is IOKBHRILINXCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c16-11-4-12(17)6-13(5-11)19-15(21)9-20-7-10-2-1-3-18-14(10)8-20/h4-6,10,14,18H,1-3,7-9H2,(H,19,21).
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide has a molecular weight of 295.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 102681991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).