(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one

C23H22FN5O2 — CID 144594838

About (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one (PubChem CID 144594838) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one
• PubChem CID: 144594838
• Molecular Formula: C23H22FN5O2
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.18
• IUPAC Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one
• SMILES: Cc1ccc(/C=C/C(=O)N2CC3CN(C(=O)c4ccc5n[nH]nc5c4)CC3C2)c(F)c1
• InChI: InChI=1S/C23H22FN5O2/c1-14-2-3-15(19(24)8-14)5-7-22(30)28-10-17-12-29(13-18(17)11-28)23(31)16-4-6-20-21(9-16)26-27-25-20/h2-9,17-18H,10-13H2,1H3,(H,25,26,27)/b7-5+
• InChIKey: BTYIAJSBSHANLM-FNORWQNLSA-N
• XLogP: 2.65
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one (CID 144594838) is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CC3CN(C(=O)c4ccc5n[nH]nc5c4)CC3C2)c(F)c1.

What is the InChIKey of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one?

The InChIKey is BTYIAJSBSHANLM-FNORWQNLSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-2-3-15(19(24)8-14)5-7-22(30)28-10-17-12-29(13-18(17)11-28)23(31)16-4-6-20-21(9-16)26-27-25-20/h2-9,17-18H,10-13H2,1H3,(H,25,26,27)/b7-5+.

What are the key properties of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one?

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one has a molecular weight of 419.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 144594838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).