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

C22H21Cl2FN4O3 — CID 46230287

IUPAC6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C22H21Cl2FN4O3/c1-2-19(30)27-5-7-28(8-6-27)22(32)15-10-13(3-4-17(15)25)9-14-12-26-21(31)18-11-16(23)20(24)29(14)18/h3-4,10-12H,2,5-9H2,1H3,(H,26,31)
InChIKeyNNKKJYKDPPOMRJ-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.36
Rot. Bonds4

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

6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46230287) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46230287
Molecular FormulaC22H21Cl2FN4O3
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C22H21Cl2FN4O3/c1-2-19(30)27-5-7-28(8-6-27)22(32)15-10-13(3-4-17(15)25)9-14-12-26-21(31)18-11-16(23)20(24)29(14)18/h3-4,10-12H,2,5-9H2,1H3,(H,26,31)
InChIKeyNNKKJYKDPPOMRJ-UHFFFAOYSA-N
XLogP3.36
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(4-(azetidin-1-yl)piperidine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229995
4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-chloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230228
6,7-dichloro-4-(4-fluoro-3-(4-pivaloylpiperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230332
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 15950386
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 25189626
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 25189699
N-(3-(4-(2,3-dichlorophenyl)piperazin-1-yl)propyl)-1-(4-fluorophenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278886
6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoyl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216788
6,7-dichloro-4-(4-fluoro-3-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216800
6,7-dichloro-4-(4-fluoro-3-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216812
6,7-dichloro-4-(4-fluoro-3-(piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229754
4-(3-(4-butylpiperazine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229802

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46230287) is 6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-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-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is CCC(=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-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is NNKKJYKDPPOMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3/c1-2-19(30)27-5-7-28(8-6-27)22(32)15-10-13(3-4-17(15)25)9-14-12-26-21(31)18-11-16(23)20(24)29(14)18/h3-4,10-12H,2,5-9H2,1H3,(H,26,31).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 479.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[4-fluoro-3-(4-propanoylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46230287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).