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

C25H24Cl2F4N4O4 — CID 87540658

IUPAC6,7-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
SMILESC[NH+]1CCC12CCN(C(=O)c1cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc1F)CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H23Cl2FN4O2.C2HF3O2/c1-28-7-4-23(28)5-8-29(9-6-23)22(32)16-11-14(2-3-18(16)26)10-15-13-27-21(31)19-12-17(24)20(25)30(15)19;3-2(4,5)1(6)7/h2-3,11-13H,4-10H2,1H3,(H,27,31);(H,6,7)
InChIKeyNHDRLVCIHYYWCX-UHFFFAOYSA-N
MW591.39 g/mol
LogP1.86
Rot. Bonds3

About 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

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 (PubChem CID 87540658) has the molecular formula C25H24Cl2F4N4O4 and a molecular weight of 591.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID87540658
Molecular FormulaC25H24Cl2F4N4O4
Molecular Weight591.39 g/mol
Exact Mass590.11
IUPAC Name6,7-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
SMILESC[NH+]1CCC12CCN(C(=O)c1cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc1F)CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H23Cl2FN4O2.C2HF3O2/c1-28-7-4-23(28)5-8-29(9-6-23)22(32)16-11-14(2-3-18(16)26)10-15-13-27-21(31)19-12-17(24)20(25)30(15)19;3-2(4,5)1(6)7/h2-3,11-13H,4-10H2,1H3,(H,27,31);(H,6,7)
InChIKeyNHDRLVCIHYYWCX-UHFFFAOYSA-N
XLogP1.86
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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-(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-(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
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-(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-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-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68690993
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
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-[3-(morpholin-4-ium-4-ylmethyl)piperidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetate
CID 87540844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[NH+]1CCC12CCN(C(=O)c1cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc1F)CC2.O=C([O-])C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NHDRLVCIHYYWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2.C2HF3O2/c1-28-7-4-23(28)5-8-29(9-6-23)22(32)16-11-14(2-3-18(16)26)10-15-13-27-21(31)19-12-17(24)20(25)30(15)19;3-2(4,5)1(6)7/h2-3,11-13H,4-10H2,1H3,(H,27,31);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 591.39 g/mol, XLogP of 1.86, 3 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-(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 is sourced from PubChem (CID 87540658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).