ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate

C25H27FN4O4 — CID 143310835

IUPACethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12
InChIInChI=1S/C25H27FN4O4/c1-4-34-25(33)23(31)19-11-27-20-9-10-21(28-22(19)20)24(32)30-13-15(2)29(12-16(30)3)14-17-5-7-18(26)8-6-17/h5-11,15-16,27H,4,12-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyDRLIXRFPDQKTGA-JKSUJKDBSA-N
MW466.51 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate

ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate (PubChem CID 143310835) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
PubChem CID143310835
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Nameethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12
InChIInChI=1S/C25H27FN4O4/c1-4-34-25(33)23(31)19-11-27-20-9-10-21(28-22(19)20)24(32)30-13-15(2)29(12-16(30)3)14-17-5-7-18(26)8-6-17/h5-11,15-16,27H,4,12-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyDRLIXRFPDQKTGA-JKSUJKDBSA-N
XLogP3.18
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate 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

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280227
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495828
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 59693821
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 59918907
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 71517367
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602001
US10072005, Example 19
CID 117973917
[2-(1H-indol-3-yl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593765
[2-(1H-indol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 4802615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
The IUPAC name of 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) is ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12.
What is the InChIKey of ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
The InChIKey is DRLIXRFPDQKTGA-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-4-34-25(33)23(31)19-11-27-20-9-10-21(28-22(19)20)24(32)30-13-15(2)29(12-16(30)3)14-17-5-7-18(26)8-6-17/h5-11,15-16,27H,4,12-14H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate has a molecular weight of 466.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate is sourced from PubChem (CID 143310835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).