N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C23H24F5N3O4S — CID 155839066

IUPACN-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2C[C@]3(F)CN(c4cc(C)sc4C)C(=O)[C@]3(F)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2N3O2S.C2HF3O2/c1-13-8-18(14(2)29-13)26-11-20(22)10-25(12-21(20,23)19(26)28)9-16-4-6-17(7-5-16)24-15(3)27;3-2(4,5)1(6)7/h4-8H,9-12H2,1-3H3,(H,24,27);(H,6,7)/t20-,21+;/m0./s1
InChIKeyOFNVCKFAVAAPPG-JUDYQFGCSA-N
MW533.52 g/mol
LogP4.24
Rot. Bonds4

About N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155839066) has the molecular formula C23H24F5N3O4S and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155839066
Molecular FormulaC23H24F5N3O4S
Molecular Weight533.52 g/mol
Exact Mass533.14
IUPAC NameN-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2C[C@]3(F)CN(c4cc(C)sc4C)C(=O)[C@]3(F)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2N3O2S.C2HF3O2/c1-13-8-18(14(2)29-13)26-11-20(22)10-25(12-21(20,23)19(26)28)9-16-4-6-17(7-5-16)24-15(3)27;3-2(4,5)1(6)7/h4-8H,9-12H2,1-3H3,(H,24,27);(H,6,7)/t20-,21+;/m0./s1
InChIKeyOFNVCKFAVAAPPG-JUDYQFGCSA-N
XLogP4.24
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 155839066) is N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(CN2C[C@]3(F)CN(c4cc(C)sc4C)C(=O)[C@]3(F)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OFNVCKFAVAAPPG-JUDYQFGCSA-N. The full InChI is InChI=1S/C21H23F2N3O2S.C2HF3O2/c1-13-8-18(14(2)29-13)26-11-20(22)10-25(12-21(20,23)19(26)28)9-16-4-6-17(7-5-16)24-15(3)27;3-2(4,5)1(6)7/h4-8H,9-12H2,1-3H3,(H,24,27);(H,6,7)/t20-,21+;/m0./s1.
What are the key properties of N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).