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

C27H30Cl2F4N4O4 — CID 171932071

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

6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171932071) has the molecular formula C27H30Cl2F4N4O4 and a molecular weight of 621.46 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171932071
• Molecular Formula: C27H30Cl2F4N4O4
• Molecular Weight: 621.46 g/mol
• Exact Mass: 620.16
• IUPAC Name: 6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C(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/C25H29Cl2FN4O2.C2HF3O2/c1-15(2)16(3)30-7-4-8-31(10-9-30)25(34)19-12-17(5-6-21(19)28)11-18-14-29-24(33)22-13-20(26)23(27)32(18)22;3-2(4,5)1(6)7/h5-6,12-16H,4,7-11H2,1-3H3,(H,29,33);(H,6,7)
• InChIKey: BFEMPHSQJAXAKX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.46
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 171932071) is 6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

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

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

The InChIKey is BFEMPHSQJAXAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN4O2.C2HF3O2/c1-15(2)16(3)30-7-4-8-31(10-9-30)25(34)19-12-17(5-6-21(19)28)11-18-14-29-24(33)22-13-20(26)23(27)32(18)22;3-2(4,5)1(6)7/h5-6,12-16H,4,7-11H2,1-3H3,(H,29,33);(H,6,7).

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

6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 621.46 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).