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

C24H22Cl2F4N4O4 — CID 171927441

IUPAC6,7-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
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1C2CCNCC1CC2
InChIInChI=1S/C22H21Cl2FN4O2.C2HF3O2/c23-17-9-19-21(30)27-11-15(29(19)20(17)24)7-12-1-4-18(25)16(8-12)22(31)28-13-2-3-14(28)10-26-6-5-13;3-2(4,5)1(6)7/h1,4,8-9,11,13-14,26H,2-3,5-7,10H2,(H,27,30);(H,6,7)
InChIKeyBIPQCJWFFSQOSI-UHFFFAOYSA-N
MW577.36 g/mol
LogP4.26
Rot. Bonds3

About 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

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 (PubChem CID 171927441) has the molecular formula C24H22Cl2F4N4O4 and a molecular weight of 577.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID171927441
Molecular FormulaC24H22Cl2F4N4O4
Molecular Weight577.36 g/mol
Exact Mass576.10
IUPAC Name6,7-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
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1C2CCNCC1CC2
InChIInChI=1S/C22H21Cl2FN4O2.C2HF3O2/c23-17-9-19-21(30)27-11-15(29(19)20(17)24)7-12-1-4-18(25)16(8-12)22(31)28-13-2-3-14(28)10-26-6-5-13;3-2(4,5)1(6)7/h1,4,8-9,11,13-14,26H,2-3,5-7,10H2,(H,27,30);(H,6,7)
InChIKeyBIPQCJWFFSQOSI-UHFFFAOYSA-N
XLogP4.26
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.36
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
CID 68689414
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-(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
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
6,7-dichloro-4-[[4-fluoro-3-[3-[4-(trifluoromethyl)phenyl]imino-2,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyrazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 162540891
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
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
5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzamide
CID 68686468
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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1C2CCNCC1CC2.
What is the InChIKey of 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?
The InChIKey is BIPQCJWFFSQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O2.C2HF3O2/c23-17-9-19-21(30)27-11-15(29(19)20(17)24)7-12-1-4-18(25)16(8-12)22(31)28-13-2-3-14(28)10-26-6-5-13;3-2(4,5)1(6)7/h1,4,8-9,11,13-14,26H,2-3,5-7,10H2,(H,27,30);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 577.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171927441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).