[5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate

C22H18Cl2F4N6O4 — CID 87463435

About [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate

[5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 87463435) has the molecular formula C22H18Cl2F4N6O4 and a molecular weight of 577.32 g/mol. Its IUPAC name is [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 87463435
• Molecular Formula: C22H18Cl2F4N6O4
• Molecular Weight: 577.32 g/mol
• Exact Mass: 576.07
• IUPAC Name: [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate
• SMILES: O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC2CNC(COC(=O)C(F)(F)F)C2C1
• InChI: InChI=1S/C22H18Cl2F4N6O4/c23-16-17(24)34-18(30-16)14(31-32-21(34)37)4-9-1-2-13(25)11(3-9)19(35)33-6-10-5-29-15(12(10)7-33)8-38-20(36)22(26,27)28/h1-3,10,12,15,29H,4-8H2,(H,32,37)
• InChIKey: ZXDZJEDQXOMLAB-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.32
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate (CID 87463435) is [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate is O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC2CNC(COC(=O)C(F)(F)F)C2C1.

What is the InChIKey of [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is ZXDZJEDQXOMLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N6O4/c23-16-17(24)34-18(30-16)14(31-32-21(34)37)4-9-1-2-13(25)11(3-9)19(35)33-6-10-5-29-15(12(10)7-33)8-38-20(36)22(26,27)28/h1-3,10,12,15,29H,4-8H2,(H,32,37).

What are the key properties of [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate?

[5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 577.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87463435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).