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

C24H24ClFN4O4 — CID 11959144

IUPACmethyl 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
SMILESCOC(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12
InChIInChI=1S/C24H24ClFN4O4/c1-13-11-30(14(2)10-29(13)12-15-4-6-16(26)7-5-15)23(32)21-18(25)8-19-20(28-21)17(9-27-19)22(31)24(33)34-3/h4-9,13-14,27H,10-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyASAUDYHMBXTDRW-UONOGXRCSA-N
MW486.93 g/mol
LogP3.45
Rot. Bonds5

About 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

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 (PubChem CID 11959144) has the molecular formula C24H24ClFN4O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID11959144
Molecular FormulaC24H24ClFN4O4
Molecular Weight486.93 g/mol
Exact Mass486.15
IUPAC Namemethyl 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
SMILESCOC(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12
InChIInChI=1S/C24H24ClFN4O4/c1-13-11-30(14(2)10-29(13)12-15-4-6-16(26)7-5-15)23(32)21-18(25)8-19-20(28-21)17(9-27-19)22(31)24(33)34-3/h4-9,13-14,27H,10-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyASAUDYHMBXTDRW-UONOGXRCSA-N
XLogP3.45
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495829
Psn357
CID 56603686
(4-benzoyl-piperazin-1-yl)-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-ethane-1,2-dione
CID 59693829
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 59694032
Piperidine, 1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1,2-dioxoethyl]-4-[(3,5-difluorophenyl)phenylmethylene]-
CID 5279916
{1-[2-(7-Chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxo-acetyl]-piperidin-4-ylidene}-phenyl-acetonitrile
CID 5279908
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280229
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-5-chloro-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280234
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(5-chloro-7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495837
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
2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
CID 11959145
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
CID 11959146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12.
What is the InChIKey of 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?
The InChIKey is ASAUDYHMBXTDRW-UONOGXRCSA-N. The full InChI is InChI=1S/C24H24ClFN4O4/c1-13-11-30(14(2)10-29(13)12-15-4-6-16(26)7-5-15)23(32)21-18(25)8-19-20(28-21)17(9-27-19)22(31)24(33)34-3/h4-9,13-14,27H,10-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.93 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11959144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).