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

C24H25Cl2FN4O3 — CID 46230332

IUPAC6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C24H25Cl2FN4O3/c1-24(2,3)23(34)30-8-6-29(7-9-30)22(33)16-11-14(4-5-18(16)27)10-15-13-28-21(32)19-12-17(25)20(26)31(15)19/h4-5,11-13H,6-10H2,1-3H3,(H,28,32)
InChIKeyBTSJNBXEIPFXBK-UHFFFAOYSA-N
MW507.39 g/mol
LogP3.99
Rot. Bonds3

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

6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46230332) has the molecular formula C24H25Cl2FN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46230332
Molecular FormulaC24H25Cl2FN4O3
Molecular Weight507.39 g/mol
Exact Mass506.13
IUPAC Name6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C24H25Cl2FN4O3/c1-24(2,3)23(34)30-8-6-29(7-9-30)22(33)16-11-14(4-5-18(16)27)10-15-13-28-21(32)19-12-17(25)20(26)31(15)19/h4-5,11-13H,6-10H2,1-3H3,(H,28,32)
InChIKeyBTSJNBXEIPFXBK-UHFFFAOYSA-N
XLogP3.99
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46230332) is 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.
What is the InChIKey of 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is BTSJNBXEIPFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O3/c1-24(2,3)23(34)30-8-6-29(7-9-30)22(33)16-11-14(4-5-18(16)27)10-15-13-28-21(32)19-12-17(25)20(26)31(15)19/h4-5,11-13H,6-10H2,1-3H3,(H,28,32).
What are the key properties of 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 507.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46230332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).