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

C20H22F3N3O3 — CID 127022890

IUPAC4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O.C2HF3O2/c19-11-13-3-5-15(6-4-13)18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,16-17H,1-2,7-10,12H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyIZQFGYLADOKWAE-MCJVGQIASA-N
MW409.41 g/mol
LogP2.89
Rot. Bonds3

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

4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127022890) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID127022890
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O.C2HF3O2/c19-11-13-3-5-15(6-4-13)18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,16-17H,1-2,7-10,12H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyIZQFGYLADOKWAE-MCJVGQIASA-N
XLogP2.89
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,6aS)-1-(cyclopropylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-[(3aR,6aS)-1-(cyclopropylmethyl)-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 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IZQFGYLADOKWAE-MCJVGQIASA-N. The full InChI is InChI=1S/C18H21N3O.C2HF3O2/c19-11-13-3-5-15(6-4-13)18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,16-17H,1-2,7-10,12H2;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 409.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).