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

C20H20F5N3O3S — CID 155846626

IUPAC(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@]3(F)CN(Cc4ccccc4)C(=O)[C@]3(F)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N3OS.C2HF3O2/c1-13-9-25-15(21-13)8-22-10-17(19)11-23(16(24)18(17,20)12-22)7-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,9H,7-8,10-12H2,1H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyKBXPWURFGQEJJA-CJRXIRLBSA-N
MW477.46 g/mol
LogP3.36
Rot. Bonds4

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

(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155846626) has the molecular formula C20H20F5N3O3S and a molecular weight of 477.46 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155846626
Molecular FormulaC20H20F5N3O3S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@]3(F)CN(Cc4ccccc4)C(=O)[C@]3(F)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N3OS.C2HF3O2/c1-13-9-25-15(21-13)8-22-10-17(19)11-23(16(24)18(17,20)12-22)7-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,9H,7-8,10-12H2,1H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyKBXPWURFGQEJJA-CJRXIRLBSA-N
XLogP3.36
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155846626) is (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1csc(CN2C[C@]3(F)CN(Cc4ccccc4)C(=O)[C@]3(F)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KBXPWURFGQEJJA-CJRXIRLBSA-N. The full InChI is InChI=1S/C18H19F2N3OS.C2HF3O2/c1-13-9-25-15(21-13)8-22-10-17(19)11-23(16(24)18(17,20)12-22)7-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,9H,7-8,10-12H2,1H3;(H,6,7)/t17-,18+;/m0./s1.
What are the key properties of (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 477.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-3a,6a-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).