(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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

C18H20F3N5O3S — CID 127022376

IUPAC(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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
SMILESCc1cnc(N2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5OS.C2HF3O2/c1-10-3-17-16(18-4-10)21-6-12-5-20(15(22)14(12)8-21)7-13-9-23-11(2)19-13;3-2(4,5)1(6)7/h3-4,9,12,14H,5-8H2,1-2H3;(H,6,7)/t12-,14+;/m1./s1
InChIKeyRODYSYQVZFPBLK-OJMBIDBESA-N
MW443.45 g/mol
LogP2.28
Rot. Bonds3

About (3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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-(5-methylpyrimidin-2-yl)-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 127022376) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is (3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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-(5-methylpyrimidin-2-yl)-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 CID127022376
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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
SMILESCc1cnc(N2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5OS.C2HF3O2/c1-10-3-17-16(18-4-10)21-6-12-5-20(15(22)14(12)8-21)7-13-9-23-11(2)19-13;3-2(4,5)1(6)7/h3-4,9,12,14H,5-8H2,1-2H3;(H,6,7)/t12-,14+;/m1./s1
InChIKeyRODYSYQVZFPBLK-OJMBIDBESA-N
XLogP2.28
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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-(5-methylpyrimidin-2-yl)-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-(5-methylpyrimidin-2-yl)-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 127022376) is (3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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-(5-methylpyrimidin-2-yl)-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-(5-methylpyrimidin-2-yl)-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 Cc1cnc(N2C[C@H]3CN(Cc4csc(C)n4)C(=O)[C@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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 RODYSYQVZFPBLK-OJMBIDBESA-N. The full InChI is InChI=1S/C16H19N5OS.C2HF3O2/c1-10-3-17-16(18-4-10)21-6-12-5-20(15(22)14(12)8-21)7-13-9-23-11(2)19-13;3-2(4,5)1(6)7/h3-4,9,12,14H,5-8H2,1-2H3;(H,6,7)/t12-,14+;/m1./s1.
What are the key properties of (3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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-(5-methylpyrimidin-2-yl)-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 443.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(5-methylpyrimidin-2-yl)-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 127022376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).