N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide

C14H17F2N3O — CID 102680613

IUPACN-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CC2CCCNC2C1
InChIInChI=1S/C14H17F2N3O/c15-10-3-4-12(11(16)6-10)18-14(20)19-7-9-2-1-5-17-13(9)8-19/h3-4,6,9,13,17H,1-2,5,7-8H2,(H,18,20)
InChIKeySPKNYXCAJKLGTB-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.18
Rot. Bonds1

About N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide

N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 102680613) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID102680613
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC NameN-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CC2CCCNC2C1
InChIInChI=1S/C14H17F2N3O/c15-10-3-4-12(11(16)6-10)18-14(20)19-7-9-2-1-5-17-13(9)8-19/h3-4,6,9,13,17H,1-2,5,7-8H2,(H,18,20)
InChIKeySPKNYXCAJKLGTB-UHFFFAOYSA-N
XLogP2.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680653
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
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
CID 102679989
N-(2-methoxyphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680601
N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 107654345
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107016098
(3R)-3-amino-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 102984073
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677233
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
N-(2,4-difluorophenyl)-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 24761982

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 102680613) is N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is O=C(Nc1ccc(F)cc1F)N1CC2CCCNC2C1.
What is the InChIKey of N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is SPKNYXCAJKLGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-10-3-4-12(11(16)6-10)18-14(20)19-7-9-2-1-5-17-13(9)8-19/h3-4,6,9,13,17H,1-2,5,7-8H2,(H,18,20).
What are the key properties of N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 102680613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).