5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine

C22H31F2N3O3S — CID 123299900

IUPAC5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESNC1CC(N2CCC3C2CCN3S(=O)(=O)C2CCCC2)COC1c1cc(F)ccc1F
InChIInChI=1S/C22H31F2N3O3S/c23-14-5-6-18(24)17(11-14)22-19(25)12-15(13-30-22)26-9-7-21-20(26)8-10-27(21)31(28,29)16-3-1-2-4-16/h5-6,11,15-16,19-22H,1-4,7-10,12-13,25H2
InChIKeyWUKCNGHMZXSQCB-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.54
Rot. Bonds4

About 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine

5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 123299900) has the molecular formula C22H31F2N3O3S and a molecular weight of 455.57 g/mol. Its IUPAC name is 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID123299900
Molecular FormulaC22H31F2N3O3S
Molecular Weight455.57 g/mol
Exact Mass455.21
IUPAC Name5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESNC1CC(N2CCC3C2CCN3S(=O)(=O)C2CCCC2)COC1c1cc(F)ccc1F
InChIInChI=1S/C22H31F2N3O3S/c23-14-5-6-18(24)17(11-14)22-19(25)12-15(13-30-22)26-9-7-21-20(26)8-10-27(21)31(28,29)16-3-1-2-4-16/h5-6,11,15-16,19-22H,1-4,7-10,12-13,25H2
InChIKeyWUKCNGHMZXSQCB-UHFFFAOYSA-N
XLogP2.54
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine with MolForge

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Related Compounds

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine
CID 90127698
(5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 90102450
(2R,3S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 153265981
2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
CID 123232008
[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone
CID 123183907
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)oxan-3-amine
CID 175986959
(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
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
(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
5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine
CID 123375365
[2-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone
CID 123266484
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine (CID 123299900) is 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine is NC1CC(N2CCC3C2CCN3S(=O)(=O)C2CCCC2)COC1c1cc(F)ccc1F.
What is the InChIKey of 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is WUKCNGHMZXSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O3S/c23-14-5-6-18(24)17(11-14)22-19(25)12-15(13-30-22)26-9-7-21-20(26)8-10-27(21)31(28,29)16-3-1-2-4-16/h5-6,11,15-16,19-22H,1-4,7-10,12-13,25H2.
What are the key properties of 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 455.57 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopentylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 123299900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).