6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

C26H28Cl2F4N4O4 — CID 87541437

IUPAC6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
SMILESCC(C)C[NH+]1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H27Cl2FN4O2.C2HF3O2/c1-15(2)14-29-6-3-7-30(9-8-29)24(33)18-11-16(4-5-20(18)27)10-17-13-28-23(32)21-12-19(25)22(26)31(17)21;3-2(4,5)1(6)7/h4-5,11-13,15H,3,6-10,14H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyZRVWIGHQJBXPDY-UHFFFAOYSA-N
MW607.43 g/mol
LogP2.35
Rot. Bonds5

About 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate

6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (PubChem CID 87541437) has the molecular formula C26H28Cl2F4N4O4 and a molecular weight of 607.43 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
PubChem CID87541437
Molecular FormulaC26H28Cl2F4N4O4
Molecular Weight607.43 g/mol
Exact Mass606.14
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
SMILESCC(C)C[NH+]1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H27Cl2FN4O2.C2HF3O2/c1-15(2)14-29-6-3-7-30(9-8-29)24(33)18-11-16(4-5-20(18)27)10-17-13-28-23(32)21-12-19(25)22(26)31(17)21;3-2(4,5)1(6)7/h4-5,11-13,15H,3,6-10,14H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyZRVWIGHQJBXPDY-UHFFFAOYSA-N
XLogP2.35
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (CID 87541437) is 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is CC(C)C[NH+]1CCCN(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-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?
The InChIKey is ZRVWIGHQJBXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4O2.C2HF3O2/c1-15(2)14-29-6-3-7-30(9-8-29)24(33)18-11-16(4-5-20(18)27)10-17-13-28-23(32)21-12-19(25)22(26)31(17)21;3-2(4,5)1(6)7/h4-5,11-13,15H,3,6-10,14H2,1-2H3,(H,28,32);(H,6,7).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?
6,7-dichloro-4-[[4-fluoro-3-[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate has a molecular weight of 607.43 g/mol, XLogP of 2.35, 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-(2-methylpropyl)-1,4-diazepan-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87541437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).