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

C29H22Cl2F4N6O4 — CID 87540640

IUPAC6,7-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
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2[nH+]cnc3ccccc23)CC1
InChIInChI=1S/C27H21Cl2FN6O2.C2HF3O2/c28-20-13-23-26(37)31-14-17(36(23)24(20)29)11-16-5-6-21(30)19(12-16)27(38)35-9-7-34(8-10-35)25-18-3-1-2-4-22(18)32-15-33-25;3-2(4,5)1(6)7/h1-6,12-15H,7-11H2,(H,31,37);(H,6,7)
InChIKeyYCSVLJAIQFCMOA-UHFFFAOYSA-N
MW665.43 g/mol
LogP3.29
Rot. Bonds4

About 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

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 (PubChem CID 87540640) has the molecular formula C29H22Cl2F4N6O4 and a molecular weight of 665.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID87540640
Molecular FormulaC29H22Cl2F4N6O4
Molecular Weight665.43 g/mol
Exact Mass664.10
IUPAC Name6,7-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
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2[nH+]cnc3ccccc23)CC1
InChIInChI=1S/C27H21Cl2FN6O2.C2HF3O2/c28-20-13-23-26(37)31-14-17(36(23)24(20)29)11-16-5-6-21(30)19(12-16)27(38)35-9-7-34(8-10-35)25-18-3-1-2-4-22(18)32-15-33-25;3-2(4,5)1(6)7/h1-6,12-15H,7-11H2,(H,31,37);(H,6,7)
InChIKeyYCSVLJAIQFCMOA-UHFFFAOYSA-N
XLogP3.29
TPSA127.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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-[[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-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
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-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
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
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
4-[[3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 90742867

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2[nH+]cnc3ccccc23)CC1.
What is the InChIKey of 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?
The InChIKey is YCSVLJAIQFCMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6O2.C2HF3O2/c28-20-13-23-26(37)31-14-17(36(23)24(20)29)11-16-5-6-21(30)19(12-16)27(38)35-9-7-34(8-10-35)25-18-3-1-2-4-22(18)32-15-33-25;3-2(4,5)1(6)7/h1-6,12-15H,7-11H2,(H,31,37);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 665.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87540640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).