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

C28H22Cl2F7N5O4 — CID 171926007

About 6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-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-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171926007) has the molecular formula C28H22Cl2F7N5O4 and a molecular weight of 696.41 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-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-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171926007
• Molecular Formula: C28H22Cl2F7N5O4
• Molecular Weight: 696.41 g/mol
• Exact Mass: 695.09
• IUPAC Name: 6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCN(c2ncccc2C(F)(F)F)CC1
• InChI: InChI=1S/C26H21Cl2F4N5O2.C2HF3O2/c27-19-13-21-24(38)34-14-16(37(21)22(19)28)11-15-4-5-20(29)17(12-15)25(39)36-8-2-7-35(9-10-36)23-18(26(30,31)32)3-1-6-33-23;3-2(4,5)1(6)7/h1,3-6,12-14H,2,7-11H2,(H,34,38);(H,6,7)
• InChIKey: UHIHKIWKXBHEIY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.41
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-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-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 171926007) is 6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-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-(trifluoromethyl)-2-pyridinyl]-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-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCN(c2ncccc2C(F)(F)F)CC1.

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

The InChIKey is UHIHKIWKXBHEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F4N5O2.C2HF3O2/c27-19-13-21-24(38)34-14-16(37(21)22(19)28)11-15-4-5-20(29)17(12-15)25(39)36-8-2-7-35(9-10-36)23-18(26(30,31)32)3-1-6-33-23;3-2(4,5)1(6)7/h1,3-6,12-14H,2,7-11H2,(H,34,38);(H,6,7).

What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-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-(trifluoromethyl)-2-pyridinyl]-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 696.41 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-4-[[4-fluoro-3-[4-[3-(trifluoromethyl)-2-pyridinyl]-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 171926007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).