2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C26H27Cl2F4N5O5 — CID 171932070

About 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 171932070) has the molecular formula C26H27Cl2F4N5O5 and a molecular weight of 636.43 g/mol. Its IUPAC name is 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171932070
• Molecular Formula: C26H27Cl2F4N5O5
• Molecular Weight: 636.43 g/mol
• Exact Mass: 635.13
• IUPAC Name: 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)CN1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26Cl2FN5O3.C2HF3O2/c1-29(2)21(33)14-30-6-3-7-31(9-8-30)24(35)17-11-15(4-5-19(17)27)10-16-13-28-23(34)20-12-18(25)22(26)32(16)20;3-2(4,5)1(6)7/h4-5,11-13H,3,6-10,14H2,1-2H3,(H,28,34);(H,6,7)
• InChIKey: LYQYBDINWIMKQW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 118.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.43
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 171932070) is 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is LYQYBDINWIMKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O3.C2HF3O2/c1-29(2)21(33)14-30-6-3-7-31(9-8-30)24(35)17-11-15(4-5-19(17)27)10-16-13-28-23(34)20-12-18(25)22(26)32(16)20;3-2(4,5)1(6)7/h4-5,11-13H,3,6-10,14H2,1-2H3,(H,28,34);(H,6,7).

What are the key properties of 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 636.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).