[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

C27H25Cl2F4N5O5 — CID 87540748

IUPAC[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(C(=O)N2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)CCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C27H25Cl2F4N5O5/c1-26(5-2-6-37(26)43-25(42)27(31,32)33)24(41)36-9-7-35(8-10-36)23(40)17-12-15(3-4-19(17)30)11-16-14-34-22(39)20-13-18(28)21(29)38(16)20/h3-4,12-14H,2,5-11H2,1H3,(H,34,39)
InChIKeyKDUZMJGJTFMBHJ-UHFFFAOYSA-N
MW646.43 g/mol
LogP3.82
Rot. Bonds5

About [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87540748) has the molecular formula C27H25Cl2F4N5O5 and a molecular weight of 646.43 g/mol. Its IUPAC name is [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID87540748
Molecular FormulaC27H25Cl2F4N5O5
Molecular Weight646.43 g/mol
Exact Mass645.12
IUPAC Name[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(C(=O)N2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)CCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C27H25Cl2F4N5O5/c1-26(5-2-6-37(26)43-25(42)27(31,32)33)24(41)36-9-7-35(8-10-36)23(40)17-12-15(3-4-19(17)30)11-16-14-34-22(39)20-13-18(28)21(29)38(16)20/h3-4,12-14H,2,5-11H2,1H3,(H,34,39)
InChIKeyKDUZMJGJTFMBHJ-UHFFFAOYSA-N
XLogP3.82
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dichloro-4-[[3-[4-[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68688088
[1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87540797
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-(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
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-(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
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
[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]-5-(trifluoromethyl)pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87541123
[7-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-3-(piperidine-1-carbonyl)-5,6,8,8a-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl] 2,2,2-trifluoroacetate
CID 173103152
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
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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 87540748) is [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is CC1(C(=O)N2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)CCCN1OC(=O)C(F)(F)F.
What is the InChIKey of [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KDUZMJGJTFMBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F4N5O5/c1-26(5-2-6-37(26)43-25(42)27(31,32)33)24(41)36-9-7-35(8-10-36)23(40)17-12-15(3-4-19(17)30)11-16-14-34-22(39)20-13-18(28)21(29)38(16)20/h3-4,12-14H,2,5-11H2,1H3,(H,34,39).
What are the key properties of [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 646.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87540748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).