4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C26H28Cl2F4N4O4 — CID 171929049

About 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171929049) has the molecular formula C26H28Cl2F4N4O4 and a molecular weight of 607.43 g/mol. Its IUPAC name is 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171929049
• Molecular Formula: C26H28Cl2F4N4O4
• Molecular Weight: 607.43 g/mol
• Exact Mass: 606.14
• IUPAC Name: 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27Cl2FN4O2.C2HF3O2/c1-3-15(2)29-7-4-8-30(10-9-29)24(33)18-12-16(5-6-20(18)27)11-17-14-28-23(32)21-13-19(25)22(26)31(17)21;3-2(4,5)1(6)7/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,28,32);(H,6,7)
• InChIKey: GGPXJIANXVLTHY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 171929049) is 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is CCC(C)N1CCCN(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 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is GGPXJIANXVLTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4O2.C2HF3O2/c1-3-15(2)29-7-4-8-30(10-9-29)24(33)18-12-16(5-6-20(18)27)11-17-14-28-23(32)21-13-19(25)22(26)31(17)21;3-2(4,5)1(6)7/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,28,32);(H,6,7).

What are the key properties of 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?

4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 607.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).