3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

C21H20F3N5O3 — CID 155823561

IUPAC3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)c2cccc(C#N)c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O.C2HF3O2/c1-13-5-6-18(22-21-13)23-9-7-17-16(23)8-10-24(17)19(25)15-4-2-3-14(11-15)12-20;3-2(4,5)1(6)7/h2-6,11,16-17H,7-10H2,1H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyFTJUQNHWZZIEJL-MCJVGQIASA-N
MW447.42 g/mol
LogP2.78
Rot. Bonds2

About 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155823561) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155823561
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)c2cccc(C#N)c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O.C2HF3O2/c1-13-5-6-18(22-21-13)23-9-7-17-16(23)8-10-24(17)19(25)15-4-2-3-14(11-15)12-20;3-2(4,5)1(6)7/h2-6,11,16-17H,7-10H2,1H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyFTJUQNHWZZIEJL-MCJVGQIASA-N
XLogP2.78
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,6aR)-4-(6-methylpyridazin-3-yl)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155848378
[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylfuran-2-yl)methanone
CID 97386548
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458976
3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
CID 124784609
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127022890
3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122345898
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
(3aR,5R,7aR)-N,N-dimethyl-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155859375
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155823561) is 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)c2cccc(C#N)c2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FTJUQNHWZZIEJL-MCJVGQIASA-N. The full InChI is InChI=1S/C19H19N5O.C2HF3O2/c1-13-5-6-18(22-21-13)23-9-7-17-16(23)8-10-24(17)19(25)15-4-2-3-14(11-15)12-20;3-2(4,5)1(6)7/h2-6,11,16-17H,7-10H2,1H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 447.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).