3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 127023729

IUPAC3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-22-8-7-20-15-5-6-19(16(15)10-17(20)21)12-14-4-2-3-13(9-14)11-18;3-2(4,5)1(6)7/h2-4,9,15-16H,5-8,10,12H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyWJZYPPHBCKZCFQ-RCPFAERMSA-N
MW413.40 g/mol
LogP2.01
Rot. Bonds5

About 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127023729) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID127023729
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-22-8-7-20-15-5-6-19(16(15)10-17(20)21)12-14-4-2-3-13(9-14)11-18;3-2(4,5)1(6)7/h2-4,9,15-16H,5-8,10,12H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyWJZYPPHBCKZCFQ-RCPFAERMSA-N
XLogP2.01
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 127023729) is 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WJZYPPHBCKZCFQ-RCPFAERMSA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-22-8-7-20-15-5-6-19(16(15)10-17(20)21)12-14-4-2-3-13(9-14)11-18;3-2(4,5)1(6)7/h2-4,9,15-16H,5-8,10,12H2,1H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aS)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).