6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

C25H24Cl2F4N4O4 — CID 171929097

IUPAC6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CC(CN2CCCC2)C1
InChIInChI=1S/C23H23Cl2FN4O2.C2HF3O2/c24-18-9-20-22(31)27-10-16(30(20)21(18)25)7-14-3-4-19(26)17(8-14)23(32)29-12-15(13-29)11-28-5-1-2-6-28;3-2(4,5)1(6)7/h3-4,8-10,15H,1-2,5-7,11-13H2,(H,27,31);(H,6,7)
InChIKeyNJEOKIYKNGXUSI-UHFFFAOYSA-N
MW591.39 g/mol
LogP4.47
Rot. Bonds5

About 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid

6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171929097) 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-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
PubChem CID171929097
Molecular FormulaC25H24Cl2F4N4O4
Molecular Weight591.39 g/mol
Exact Mass590.11
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CC(CN2CCCC2)C1
InChIInChI=1S/C23H23Cl2FN4O2.C2HF3O2/c24-18-9-20-22(31)27-10-16(30(20)21(18)25)7-14-3-4-19(26)17(8-14)23(32)29-12-15(13-29)11-28-5-1-2-6-28;3-2(4,5)1(6)7/h3-4,8-10,15H,1-2,5-7,11-13H2,(H,27,31);(H,6,7)
InChIKeyNJEOKIYKNGXUSI-UHFFFAOYSA-N
XLogP4.47
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6,7-dichloro-4-[[4-fluoro-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171927501
2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171932070
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-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171932071
4-[[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171929049
6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171926988
4-[[3-(1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carbonyl)-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171926833
5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
CID 68689414
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-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171928179
6,7-dichloro-4-[[3-(3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171927441

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid (CID 171929097) is 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CC(CN2CCCC2)C1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NJEOKIYKNGXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2.C2HF3O2/c24-18-9-20-22(31)27-10-16(30(20)21(18)25)7-14-3-4-19(26)17(8-14)23(32)29-12-15(13-29)11-28-5-1-2-6-28;3-2(4,5)1(6)7/h3-4,8-10,15H,1-2,5-7,11-13H2,(H,27,31);(H,6,7).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid?
6,7-dichloro-4-[[4-fluoro-3-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 591.39 g/mol, XLogP of 4.47, 5 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-[3-(pyrrolidin-1-ylmethyl)azetidine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).