(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C18H18F5N3O3S2 — CID 155828961

IUPAC(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2C[C@@]3(F)CN(Cc4nccs4)C[C@@]3(F)C2=O)c(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F2N3OS2.C2HF3O2/c1-10-5-12(11(2)24-10)21-8-15(17)7-20(6-13-19-3-4-23-13)9-16(15,18)14(21)22;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyZTQUZSCYUYTJFC-IDVLALEDSA-N
MW483.48 g/mol
LogP3.73
Rot. Bonds3

About (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155828961) has the molecular formula C18H18F5N3O3S2 and a molecular weight of 483.48 g/mol. Its IUPAC name is (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155828961
Molecular FormulaC18H18F5N3O3S2
Molecular Weight483.48 g/mol
Exact Mass483.07
IUPAC Name(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2C[C@@]3(F)CN(Cc4nccs4)C[C@@]3(F)C2=O)c(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F2N3OS2.C2HF3O2/c1-10-5-12(11(2)24-10)21-8-15(17)7-20(6-13-19-3-4-23-13)9-16(15,18)14(21)22;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyZTQUZSCYUYTJFC-IDVLALEDSA-N
XLogP3.73
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155828961) is (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1cc(N2C[C@@]3(F)CN(Cc4nccs4)C[C@@]3(F)C2=O)c(C)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZTQUZSCYUYTJFC-IDVLALEDSA-N. The full InChI is InChI=1S/C16H17F2N3OS2.C2HF3O2/c1-10-5-12(11(2)24-10)21-8-15(17)7-20(6-13-19-3-4-23-13)9-16(15,18)14(21)22;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 483.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).