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

C20H22FN3O — CID 97452978

IUPAC1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O/c21-18-5-3-4-15(8-18)9-20(25)24-12-16-10-23(11-17(16)13-24)14-19-6-1-2-7-22-19/h1-8,16-17H,9-14H2/t16-,17+
InChIKeyQSJCFWYVIOJXMA-CALCHBBNSA-N
MW339.41 g/mol
LogP2.35
Rot. Bonds4

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

1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 97452978) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
PubChem CID97452978
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O/c21-18-5-3-4-15(8-18)9-20(25)24-12-16-10-23(11-17(16)13-24)14-19-6-1-2-7-22-19/h1-8,16-17H,9-14H2/t16-,17+
InChIKeyQSJCFWYVIOJXMA-CALCHBBNSA-N
XLogP2.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone (CID 97452978) is 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is QSJCFWYVIOJXMA-CALCHBBNSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-18-5-3-4-15(8-18)9-20(25)24-12-16-10-23(11-17(16)13-24)14-19-6-1-2-7-22-19/h1-8,16-17H,9-14H2/t16-,17+.
What are the key properties of 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone?
1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 339.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 97452978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).