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

C26H21Cl2F4N5O4 — CID 87541359

IUPAC6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ccc[nH+]c2)CC1
InChIInChI=1S/C24H20Cl2FN5O2.C2HF3O2/c25-19-12-21-23(33)29-14-17(32(21)22(19)26)10-15-3-4-20(27)18(11-15)24(34)31-8-6-30(7-9-31)16-2-1-5-28-13-16;3-2(4,5)1(6)7/h1-5,11-14H,6-10H2,(H,29,33);(H,6,7)
InChIKeyHSKARLJPMBVLAG-UHFFFAOYSA-N
MW614.38 g/mol
LogP2.74
Rot. Bonds4

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

6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (PubChem CID 87541359) has the molecular formula C26H21Cl2F4N5O4 and a molecular weight of 614.38 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-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-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
PubChem CID87541359
Molecular FormulaC26H21Cl2F4N5O4
Molecular Weight614.38 g/mol
Exact Mass613.09
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ccc[nH+]c2)CC1
InChIInChI=1S/C24H20Cl2FN5O2.C2HF3O2/c25-19-12-21-23(33)29-14-17(32(21)22(19)26)10-15-3-4-20(27)18(11-15)24(34)31-8-6-30(7-9-31)16-2-1-5-28-13-16;3-2(4,5)1(6)7/h1-5,11-14H,6-10H2,(H,29,33);(H,6,7)
InChIKeyHSKARLJPMBVLAG-UHFFFAOYSA-N
XLogP2.74
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540714
6,7-dichloro-4-[[4-fluoro-3-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541241
4-[[3-[4-(azetidin-1-ium-3-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87541265
6,7-dichloro-4-[[4-fluoro-3-[4-(2-fluorophenyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540894
6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-3-ium-4-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540640
2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethylazanium;2,2,2-trifluoroacetate
CID 87540407
6,7-dichloro-4-[[4-fluoro-3-(1-methyl-7-aza-1-azoniaspiro[3.5]nonane-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540658
4-[[3-[4-(azepan-1-ium-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540974
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
6,7-dichloro-4-[[4-fluoro-3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68690993
6,7-dichloro-4-[[3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 87541283
6,7-dichloro-4-[[4-fluoro-3-(1-methyl-9-aza-1-azoniaspiro[5.5]undecane-9-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540397

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-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-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate (CID 87541359) is 6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-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-pyridin-1-ium-3-ylpiperazine-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-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ccc[nH+]c2)CC1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?
The InChIKey is HSKARLJPMBVLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN5O2.C2HF3O2/c25-19-12-21-23(33)29-14-17(32(21)22(19)26)10-15-3-4-20(27)18(11-15)24(34)31-8-6-30(7-9-31)16-2-1-5-28-13-16;3-2(4,5)1(6)7/h1-5,11-14H,6-10H2,(H,29,33);(H,6,7).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate?
6,7-dichloro-4-[[4-fluoro-3-(4-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate has a molecular weight of 614.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 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-pyridin-1-ium-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87541359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).