2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate

C48H49Cl3F2N8O8 — CID 159661737

IUPAC2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate
SMILESCCOC(=O)C(=O)Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2cc[nH]c2cc1Cl
InChIInChI=1S/C23H22ClFN4O4.C21H22ClFN4O.C4H5ClO3/c1-12-10-29(13(2)9-28(12)11-14-3-5-15(25)6-4-14)22(31)20-17(24)7-18-19(27-20)16(8-26-18)21(30)23(32)33;1-13-11-27(14(2)10-26(13)12-15-3-5-16(23)6-4-15)21(28)20-17(22)9-19-18(25-20)7-8-24-19;1-2-8-4(7)3(5)6/h3-8,12-13,26H,9-11H2,1-2H3,(H,32,33);3-9,13-14,24H,10-12H2,1-2H3;2H2,1H3/t12-,13+;13-,14+;/m00./s1
InChIKeyMSWZIFLOYAFWFQ-MMIZYMLZSA-N
MW1010.32 g/mol
LogP7.76
Rot. Bonds10

About 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate (PubChem CID 159661737) has the molecular formula C48H49Cl3F2N8O8 and a molecular weight of 1010.32 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate.

Molecular Properties

Compound Name2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate
PubChem CID159661737
Molecular FormulaC48H49Cl3F2N8O8
Molecular Weight1010.32 g/mol
Exact Mass1008.27
IUPAC Name2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate
SMILESCCOC(=O)C(=O)Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2cc[nH]c2cc1Cl
InChIInChI=1S/C23H22ClFN4O4.C21H22ClFN4O.C4H5ClO3/c1-12-10-29(13(2)9-28(12)11-14-3-5-15(25)6-4-14)22(31)20-17(24)7-18-19(27-20)16(8-26-18)21(30)23(32)33;1-13-11-27(14(2)10-26(13)12-15-3-5-16(23)6-4-15)21(28)20-17(22)9-19-18(25-20)7-8-24-19;1-2-8-4(7)3(5)6/h3-8,12-13,26H,9-11H2,1-2H3,(H,32,33);3-9,13-14,24H,10-12H2,1-2H3;2H2,1H3/t12-,13+;13-,14+;/m00./s1
InChIKeyMSWZIFLOYAFWFQ-MMIZYMLZSA-N
XLogP7.76
TPSA202.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.32
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate with MolForge

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Related Compounds

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
CID 11959143
methyl 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
CID 11959144
ethyl 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
CID 60058606
ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
CID 143310835
2-[6-chloro-5-[(2R,5S)-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
CID 143310879
2-[3-[(2R,5S)-4-[[3-[[3-(4-benzylpiperazine-1-carbonyl)-5-oxamoylpyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-chloro-6-methylpyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetic acid
CID 143402867
2-[3-chloro-2-[(2R,5S)-2,5-dimethyl-4-[[3-[[7-oxamoyl-2-[4-(2-phenylethyl)azepane-1-carbonyl]-3,4-dihydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]methyl]piperazine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-2-oxoacetic acid
CID 143402937
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 157378939
chloroform;1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetic acid;2-phenyl-2-piperidin-4-ylideneacetonitrile
CID 157583677
1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetic acid;2-phenyl-2-piperidin-4-ylideneacetonitrile
CID 157590386
[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
CID 157703759
2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;methane
CID 157866124

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate?
The IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate (CID 159661737) is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate.
What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate?
The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate is CCOC(=O)C(=O)Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2c(C(=O)C(=O)O)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2cc[nH]c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate?
The InChIKey is MSWZIFLOYAFWFQ-MMIZYMLZSA-N. The full InChI is InChI=1S/C23H22ClFN4O4.C21H22ClFN4O.C4H5ClO3/c1-12-10-29(13(2)9-28(12)11-14-3-5-15(25)6-4-14)22(31)20-17(24)7-18-19(27-20)16(8-26-18)21(30)23(32)33;1-13-11-27(14(2)10-26(13)12-15-3-5-16(23)6-4-15)21(28)20-17(22)9-19-18(25-20)7-8-24-19;1-2-8-4(7)3(5)6/h3-8,12-13,26H,9-11H2,1-2H3,(H,32,33);3-9,13-14,24H,10-12H2,1-2H3;2H2,1H3/t12-,13+;13-,14+;/m00./s1.
What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate?
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate has a molecular weight of 1010.32 g/mol, XLogP of 7.76, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;ethyl 2-chloro-2-oxoacetate is sourced from PubChem (CID 159661737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).