6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C23H19Cl2FN6O3 — CID 46230335

IUPAC6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C23H19Cl2FN6O3/c24-16-11-18-21(33)29-12-14(32(18)19(16)25)9-13-1-2-17(26)15(10-13)22(34)30-5-7-31(8-6-30)23(35)20-27-3-4-28-20/h1-4,10-12H,5-9H2,(H,27,28)(H,29,33)
InChIKeyPFMUUSIECIASRE-UHFFFAOYSA-N
MW517.35 g/mol
LogP2.99
Rot. Bonds4

About 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46230335) has the molecular formula C23H19Cl2FN6O3 and a molecular weight of 517.35 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46230335
Molecular FormulaC23H19Cl2FN6O3
Molecular Weight517.35 g/mol
Exact Mass516.09
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C23H19Cl2FN6O3/c24-16-11-18-21(33)29-12-14(32(18)19(16)25)9-13-1-2-17(26)15(10-13)22(34)30-5-7-31(8-6-30)23(35)20-27-3-4-28-20/h1-4,10-12H,5-9H2,(H,27,28)(H,29,33)
InChIKeyPFMUUSIECIASRE-UHFFFAOYSA-N
XLogP2.99
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46230335) is 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is PFMUUSIECIASRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN6O3/c24-16-11-18-21(33)29-12-14(32(18)19(16)25)9-13-1-2-17(26)15(10-13)22(34)30-5-7-31(8-6-30)23(35)20-27-3-4-28-20/h1-4,10-12H,5-9H2,(H,27,28)(H,29,33).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[4-fluoro-3-[4-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 517.35 g/mol, XLogP of 2.99, 4 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-(1H-imidazole-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46230335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).