(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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

C18H22F3N5O3S — CID 171694884

IUPAC(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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
SMILESCc1nc(CN2C[C@@H]3CN(Cc4cnn(C)c4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-11-18-14(10-23-11)8-21-7-13-6-20(9-15(13)16(21)22)5-12-3-17-19(2)4-12;3-2(4,5)1(6)7/h3-4,10,13,15H,5-9H2,1-2H3;(H,6,7)/t13-,15-;/m0./s1
InChIKeyYUXVSAZAPIGACH-SLHAJLBXSA-N
MW445.47 g/mol
LogP1.91
Rot. Bonds4

About (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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

(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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 (PubChem CID 171694884) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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.

Molecular Properties

Compound Name(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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
PubChem CID171694884
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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
SMILESCc1nc(CN2C[C@@H]3CN(Cc4cnn(C)c4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-11-18-14(10-23-11)8-21-7-13-6-20(9-15(13)16(21)22)5-12-3-17-19(2)4-12;3-2(4,5)1(6)7/h3-4,10,13,15H,5-9H2,1-2H3;(H,6,7)/t13-,15-;/m0./s1
InChIKeyYUXVSAZAPIGACH-SLHAJLBXSA-N
XLogP1.91
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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?
The IUPAC name of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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 171694884) is (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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.
What is the SMILES notation for (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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?
The canonical SMILES for (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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 is Cc1nc(CN2C[C@@H]3CN(Cc4cnn(C)c4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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?
The InChIKey is YUXVSAZAPIGACH-SLHAJLBXSA-N. The full InChI is InChI=1S/C16H21N5OS.C2HF3O2/c1-11-18-14(10-23-11)8-21-7-13-6-20(9-15(13)16(21)22)5-12-3-17-19(2)4-12;3-2(4,5)1(6)7/h3-4,10,13,15H,5-9H2,1-2H3;(H,6,7)/t13-,15-;/m0./s1.
What are the key properties of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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?
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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 has a molecular weight of 445.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-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 is sourced from PubChem (CID 171694884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).