N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid

C17H23F3N4O4S — CID 155839255

IUPACN,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3C2CC(=O)N3CC(=O)N(C)C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-10-16-11(9-22-10)7-18-5-4-12-13(18)6-14(20)19(12)8-15(21)17(2)3;3-2(4,5)1(6)7/h9,12-13H,4-8H2,1-3H3;(H,6,7)
InChIKeyAVEPNGRDXIKNAR-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.35
Rot. Bonds4

About N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155839255) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155839255
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC NameN,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3C2CC(=O)N3CC(=O)N(C)C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-10-16-11(9-22-10)7-18-5-4-12-13(18)6-14(20)19(12)8-15(21)17(2)3;3-2(4,5)1(6)7/h9,12-13H,4-8H2,1-3H3;(H,6,7)
InChIKeyAVEPNGRDXIKNAR-UHFFFAOYSA-N
XLogP1.35
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021435
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021579
(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022264
(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
(2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023012
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023112
(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-N-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023520
(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;2,2,2-trifluoroacetic acid
CID 127023846
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
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127023931
2-fluoroethyl (3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 129554213
(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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155839255) is N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3C2CC(=O)N3CC(=O)N(C)C)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is AVEPNGRDXIKNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c1-10-16-11(9-22-10)7-18-5-4-12-13(18)6-14(20)19(12)8-15(21)17(2)3;3-2(4,5)1(6)7/h9,12-13H,4-8H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).