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

C14H18FN3O — CID 102680653

IUPAC(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(Nc1ccccc1F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18FN3O/c15-11-5-1-2-6-12(11)17-14(19)18-8-10-4-3-7-16-13(10)9-18/h1-2,5-6,10,13,16H,3-4,7-9H2,(H,17,19)/t10-,13+/m0/s1
InChIKeyLRHAJJPYDBHTFW-GXFFZTMASA-N
MW263.32 g/mol
LogP2.04
Rot. Bonds1

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

(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 102680653) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID102680653
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(Nc1ccccc1F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18FN3O/c15-11-5-1-2-6-12(11)17-14(19)18-8-10-4-3-7-16-13(10)9-18/h1-2,5-6,10,13,16H,3-4,7-9H2,(H,17,19)/t10-,13+/m0/s1
InChIKeyLRHAJJPYDBHTFW-GXFFZTMASA-N
XLogP2.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-difluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680613
N-(2-methoxyphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680601
(3R,4S)-N-(2-fluorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79410579
N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 107654345
(1R,2R,9S)-N-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110194945
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
N-(2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 62917965
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 102680084
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
CID 102679989
(4aS,7aS)-N-cyclopropyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide;hydrochloride
CID 155845466
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 102680653) is (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is O=C(Nc1ccccc1F)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is LRHAJJPYDBHTFW-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18FN3O/c15-11-5-1-2-6-12(11)17-14(19)18-8-10-4-3-7-16-13(10)9-18/h1-2,5-6,10,13,16H,3-4,7-9H2,(H,17,19)/t10-,13+/m0/s1.
What are the key properties of (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 102680653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).