2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone

C21H22F2N2O2 — CID 144818930

IUPAC2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone
SMILESO=C(CN1C[C@@H]2CC(O)(Cc3ccc(F)cc3F)C[C@@H]2C1)c1ccccn1
InChIInChI=1S/C21H22F2N2O2/c22-17-5-4-14(18(23)7-17)8-21(27)9-15-11-25(12-16(15)10-21)13-20(26)19-3-1-2-6-24-19/h1-7,15-16,27H,8-13H2/t15-,16+,21?
InChIKeyJOBUZWRGERTBGV-GWTOYCKXSA-N
MW372.42 g/mol
LogP2.86
Rot. Bonds5

About 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone

2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone (PubChem CID 144818930) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone
PubChem CID144818930
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone
SMILESO=C(CN1C[C@@H]2CC(O)(Cc3ccc(F)cc3F)C[C@@H]2C1)c1ccccn1
InChIInChI=1S/C21H22F2N2O2/c22-17-5-4-14(18(23)7-17)8-21(27)9-15-11-25(12-16(15)10-21)13-20(26)19-3-1-2-6-24-19/h1-7,15-16,27H,8-13H2/t15-,16+,21?
InChIKeyJOBUZWRGERTBGV-GWTOYCKXSA-N
XLogP2.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone with MolForge

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Related Compounds

2-[(3aR,5R,6aS)-5-hydroxy-5-{[4-(trifluoromethyl)phenyl] methyl}-octahydrocyclopenta[c] pyrrol-2-yl]-1-(5-hydroxypyridin-2-yl)ethan-1-one
CID 117979645
2-(5-(2-fluorobenzyl)-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117985581
2-[(3aR,5R,6aS)-5-[(2,6-difluorophenyl)methyl]-5-hydroxy-octahydrocyclopenta[c] pyrrol-2-yl]-1-(5-hydroxypyridin-2-yl)ethan-1-one
CID 117979451
2-((3aR,5r,6aS)-5-(2,4-difluorobenzyl)-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117979725
2-((3aR,5r,6aS)-5-(4-fluorobenzyl)-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117979834
2-((3aR,5r,6aS)-5-(2,3-difluorobenzyl)-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117979939
2-((3aR,5r,6aS)-5-(4-fluoro-2-methylbenzyl)-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117979954
2-((3aR,5r,6aS)-5-hydroxy-5-(pyridin-2-ylmethyl)hexahydro-cyclopenta[c]pyrrol-2(1H)-yl)-1-(4-hydroxyphenyl)ethanone
CID 117979902
2-((3aR,6aS)-5-(2-fluoropyridin-3-yl)-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117979814
2-((3aR,5r,6aS)-5-(3,4-difluorobenzyl)-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117979881
2-((3aR,5r,6S)-5-benzyl-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-(5-hydroxypyridin-2-yl)ethanone
CID 117979439
2-[5-[(2-Fluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone
CID 117979863

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone?
The IUPAC name of 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone (CID 144818930) is 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone is O=C(CN1C[C@@H]2CC(O)(Cc3ccc(F)cc3F)C[C@@H]2C1)c1ccccn1.
What is the InChIKey of 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone?
The InChIKey is JOBUZWRGERTBGV-GWTOYCKXSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-17-5-4-14(18(23)7-17)8-21(27)9-15-11-25(12-16(15)10-21)13-20(26)19-3-1-2-6-24-19/h1-7,15-16,27H,8-13H2/t15-,16+,21?.
What are the key properties of 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone?
2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone has a molecular weight of 372.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone is sourced from PubChem (CID 144818930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).