[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride

C18H19ClFN3O2 — CID 171709725

IUPAC[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
SMILESCl.O=C(c1ncccc1O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H18FN3O2.ClH/c19-13-4-1-3-11(7-13)17-14-9-20-8-12(14)10-22(17)18(24)16-15(23)5-2-6-21-16;/h1-7,12,14,17,20,23H,8-10H2;1H/t12-,14-,17+;/m0./s1
InChIKeyQKPLPJHOEYBKDX-DOZSWSKFSA-N
MW363.82 g/mol
LogP2.38
Rot. Bonds2

About [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride

[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride (PubChem CID 171709725) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
PubChem CID171709725
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
SMILESCl.O=C(c1ncccc1O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H18FN3O2.ClH/c19-13-4-1-3-11(7-13)17-14-9-20-8-12(14)10-22(17)18(24)16-15(23)5-2-6-21-16;/h1-7,12,14,17,20,23H,8-10H2;1H/t12-,14-,17+;/m0./s1
InChIKeyQKPLPJHOEYBKDX-DOZSWSKFSA-N
XLogP2.38
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride with MolForge

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Related Compounds

3-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridazin-6-one;hydrochloride
CID 171711993
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707660
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 171709534
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171712001
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclohexyl)methanone;hydrochloride
CID 171711299
5-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrimidine-2,4-dione;hydrochloride
CID 171707607
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride
CID 171707977
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone;dihydrochloride
CID 171325652
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171710345
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-cyclohexylpiperidin-4-yl)methanone;dihydrochloride
CID 171325950
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 171325777

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride (CID 171709725) is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride is Cl.O=C(c1ncccc1O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1.
What is the InChIKey of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride?
The InChIKey is QKPLPJHOEYBKDX-DOZSWSKFSA-N. The full InChI is InChI=1S/C18H18FN3O2.ClH/c19-13-4-1-3-11(7-13)17-14-9-20-8-12(14)10-22(17)18(24)16-15(23)5-2-6-21-16;/h1-7,12,14,17,20,23H,8-10H2;1H/t12-,14-,17+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride?
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride has a molecular weight of 363.82 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride is sourced from PubChem (CID 171709725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).