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

C19H19F5N2O3S2 — CID 155853448

IUPAC(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2C[C@@]3(F)CN(Cc4cccs4)C[C@@]3(F)C2=O)c(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F2N2OS2.C2HF3O2/c1-11-6-14(12(2)24-11)21-9-16(18)8-20(7-13-4-3-5-23-13)10-17(16,19)15(21)22;3-2(4,5)1(6)7/h3-6H,7-10H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyMQZXTWANWSMIKS-MCJVGQIASA-N
MW482.50 g/mol
LogP4.34
Rot. Bonds3

About (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-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-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155853448) has the molecular formula C19H19F5N2O3S2 and a molecular weight of 482.50 g/mol. Its IUPAC name is (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-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-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155853448
Molecular FormulaC19H19F5N2O3S2
Molecular Weight482.50 g/mol
Exact Mass482.08
IUPAC Name(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2C[C@@]3(F)CN(Cc4cccs4)C[C@@]3(F)C2=O)c(C)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F2N2OS2.C2HF3O2/c1-11-6-14(12(2)24-11)21-9-16(18)8-20(7-13-4-3-5-23-13)10-17(16,19)15(21)22;3-2(4,5)1(6)7/h3-6H,7-10H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyMQZXTWANWSMIKS-MCJVGQIASA-N
XLogP4.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 118744375
2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155824896
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155841350
(2-methylfuran-3-yl)-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743472
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155829333
(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155830706
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
thiophen-3-yl-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829071
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-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-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155853448) is (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-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-(thiophen-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-(thiophen-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(Cc4cccs4)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-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MQZXTWANWSMIKS-MCJVGQIASA-N. The full InChI is InChI=1S/C17H18F2N2OS2.C2HF3O2/c1-11-6-14(12(2)24-11)21-9-16(18)8-20(7-13-4-3-5-23-13)10-17(16,19)15(21)22;3-2(4,5)1(6)7/h3-6H,7-10H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-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-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).