[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone

C22H26FN3OS — CID 171912869

IUPAC[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H26FN3OS/c23-17-4-1-3-15(11-17)21-19-14-25(18-6-9-28-10-7-18)12-16(19)13-26(21)22(27)20-5-2-8-24-20/h1-5,8,11,16,18-19,21,24H,6-7,9-10,12-14H2/t16-,19-,21-/m0/s1
InChIKeyRIFRJNYIWFKPGM-LRQRDZAKSA-N
MW399.54 g/mol
LogP3.79
Rot. Bonds3

About [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone

[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 171912869) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID171912869
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H26FN3OS/c23-17-4-1-3-15(11-17)21-19-14-25(18-6-9-28-10-7-18)12-16(19)13-26(21)22(27)20-5-2-8-24-20/h1-5,8,11,16,18-19,21,24H,6-7,9-10,12-14H2/t16-,19-,21-/m0/s1
InChIKeyRIFRJNYIWFKPGM-LRQRDZAKSA-N
XLogP3.79
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 171330084
[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 171912569
[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171386669
[(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
[(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
[(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-hydroxy-2-pyridinyl)methanone;hydrochloride
CID 171709725
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-5-(2-methoxyacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 166614252
(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 171387617
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 171389452
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
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone (CID 171912869) is [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@@H]1c1cccc(F)c1.
What is the InChIKey of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is RIFRJNYIWFKPGM-LRQRDZAKSA-N. The full InChI is InChI=1S/C22H26FN3OS/c23-17-4-1-3-15(11-17)21-19-14-25(18-6-9-28-10-7-18)12-16(19)13-26(21)22(27)20-5-2-8-24-20/h1-5,8,11,16,18-19,21,24H,6-7,9-10,12-14H2/t16-,19-,21-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 399.54 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 171912869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).