1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one

C21H24FN3O — CID 131691918

IUPAC1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)N1CC[C@H]2CN(Cc3cccnc3)C[C@H]21
InChIInChI=1S/C21H24FN3O/c22-19-6-2-1-5-17(19)7-8-21(26)25-11-9-18-14-24(15-20(18)25)13-16-4-3-10-23-12-16/h1-6,10,12,18,20H,7-9,11,13-15H2/t18-,20+/m0/s1
InChIKeyGQWMXRXABRDOMP-AZUAARDMSA-N
MW353.44 g/mol
LogP2.89
Rot. Bonds5

About 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one

1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 131691918) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID131691918
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)N1CC[C@H]2CN(Cc3cccnc3)C[C@H]21
InChIInChI=1S/C21H24FN3O/c22-19-6-2-1-5-17(19)7-8-21(26)25-11-9-18-14-24(15-20(18)25)13-16-4-3-10-23-12-16/h1-6,10,12,18,20H,7-9,11,13-15H2/t18-,20+/m0/s1
InChIKeyGQWMXRXABRDOMP-AZUAARDMSA-N
XLogP2.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one with MolForge

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Related Compounds

[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
CID 131685837
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131686175
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 131696950
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
1-[(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone
CID 133141405
3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72939006
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925976
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70762061
1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 56904232

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one (CID 131691918) is 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one is O=C(CCc1ccccc1F)N1CC[C@H]2CN(Cc3cccnc3)C[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is GQWMXRXABRDOMP-AZUAARDMSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-19-6-2-1-5-17(19)7-8-21(26)25-11-9-18-14-24(15-20(18)25)13-16-4-3-10-23-12-16/h1-6,10,12,18,20H,7-9,11,13-15H2/t18-,20+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one?
1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 353.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 131691918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).