(3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H19F2N3O2S — CID 131691015

IUPAC(3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)C4CC(F)(F)C4)C[C@@H]3C2=O)cs1
InChIInChI=1S/C16H19F2N3O2S/c1-9-19-12(8-24-9)6-20-4-11-5-21(7-13(11)15(20)23)14(22)10-2-16(17,18)3-10/h8,10-11,13H,2-7H2,1H3/t11-,13+/m1/s1
InChIKeySZUPHDMKTVKKGR-YPMHNXCESA-N
MW355.41 g/mol
LogP1.91
Rot. Bonds3

About (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131691015) has the molecular formula C16H19F2N3O2S and a molecular weight of 355.41 g/mol. Its IUPAC name is (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131691015
Molecular FormulaC16H19F2N3O2S
Molecular Weight355.41 g/mol
Exact Mass355.12
IUPAC Name(3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)C4CC(F)(F)C4)C[C@@H]3C2=O)cs1
InChIInChI=1S/C16H19F2N3O2S/c1-9-19-12(8-24-9)6-20-4-11-5-21(7-13(11)15(20)23)14(22)10-2-16(17,18)3-10/h8,10-11,13H,2-7H2,1H3/t11-,13+/m1/s1
InChIKeySZUPHDMKTVKKGR-YPMHNXCESA-N
XLogP1.91
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401823
(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507637
1-[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]cyclopropane-1-carbonitrile
CID 97507747
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 127023847
(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022988
1-[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 127023891
4-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56043484
(5R)-9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 129546585
(5S)-9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 129546586
[(3aR,6aS)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-fluorocyclobutyl)methanone
CID 129552990
[(3aR,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-fluorocyclobutyl)methanone
CID 129552991
[(3aS,6aS)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-fluorocyclobutyl)methanone
CID 129552992

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131691015) is (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1nc(CN2C[C@@H]3CN(C(=O)C4CC(F)(F)C4)C[C@@H]3C2=O)cs1.
What is the InChIKey of (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is SZUPHDMKTVKKGR-YPMHNXCESA-N. The full InChI is InChI=1S/C16H19F2N3O2S/c1-9-19-12(8-24-9)6-20-4-11-5-21(7-13(11)15(20)23)14(22)10-2-16(17,18)3-10/h8,10-11,13H,2-7H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 355.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131691015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).