2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine

C23H24F3N3O3S — CID 123741205

IUPAC2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
SMILESNC1CC(N2CC3=C(C2)CN(S(=O)(=O)c2ccc(F)cc2)C3)COC1c1cc(F)ccc1F
InChIInChI=1S/C23H24F3N3O3S/c24-16-1-4-19(5-2-16)33(30,31)29-11-14-9-28(10-15(14)12-29)18-8-22(27)23(32-13-18)20-7-17(25)3-6-21(20)26/h1-7,18,22-23H,8-13,27H2
InChIKeyAWJYZXHFKPILLQ-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.58
Rot. Bonds4

About 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine

2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine (PubChem CID 123741205) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
PubChem CID123741205
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
SMILESNC1CC(N2CC3=C(C2)CN(S(=O)(=O)c2ccc(F)cc2)C3)COC1c1cc(F)ccc1F
InChIInChI=1S/C23H24F3N3O3S/c24-16-1-4-19(5-2-16)33(30,31)29-11-14-9-28(10-15(14)12-29)18-8-22(27)23(32-13-18)20-7-17(25)3-6-21(20)26/h1-7,18,22-23H,8-13,27H2
InChIKeyAWJYZXHFKPILLQ-UHFFFAOYSA-N
XLogP2.58
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 90127715
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylpropan-1-one
CID 118351344
2-(2,5-difluorophenyl)-5-(1-methyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123288948
(2R,3S,5R)-5-[5-(amino-methylidene-oxo-λ6-sulfanyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 123421978
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
CID 90127834
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 171345845
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488
(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 144608007
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
CID 25205613
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine
CID 175986959
(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 90102450

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine?
The IUPAC name of 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine (CID 123741205) is 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine is NC1CC(N2CC3=C(C2)CN(S(=O)(=O)c2ccc(F)cc2)C3)COC1c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine?
The InChIKey is AWJYZXHFKPILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c24-16-1-4-19(5-2-16)33(30,31)29-11-14-9-28(10-15(14)12-29)18-8-22(27)23(32-13-18)20-7-17(25)3-6-21(20)26/h1-7,18,22-23H,8-13,27H2.
What are the key properties of 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine?
2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine has a molecular weight of 479.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine is sourced from PubChem (CID 123741205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).