methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate

C23H21F2N3O4 — CID 143402863

IUPACmethyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1[nH]cc2ncc(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C23H21F2N3O4/c1-32-22(31)20(29)19-17-10-15(12-26-18(17)13-27-19)21(30)28-8-6-23(25,7-9-28)11-14-2-4-16(24)5-3-14/h2-5,10,12-13,27H,6-9,11H2,1H3
InChIKeyVKCJEJXHCRSBCV-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.24
Rot. Bonds5

About methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate

methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate (PubChem CID 143402863) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate
PubChem CID143402863
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Namemethyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1[nH]cc2ncc(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C23H21F2N3O4/c1-32-22(31)20(29)19-17-10-15(12-26-18(17)13-27-19)21(30)28-8-6-23(25,7-9-28)11-14-2-4-16(24)5-3-14/h2-5,10,12-13,27H,6-9,11H2,1H3
InChIKeyVKCJEJXHCRSBCV-UHFFFAOYSA-N
XLogP3.24
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
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
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 15958923
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 15958924
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxamide
CID 507953
4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxo-acetyl]-1H-indole-7-carboxamide
CID 507955
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate (CID 143402863) is methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate is COC(=O)C(=O)c1[nH]cc2ncc(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate?
The InChIKey is VKCJEJXHCRSBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-32-22(31)20(29)19-17-10-15(12-26-18(17)13-27-19)21(30)28-8-6-23(25,7-9-28)11-14-2-4-16(24)5-3-14/h2-5,10,12-13,27H,6-9,11H2,1H3.
What are the key properties of methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate?
methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate has a molecular weight of 441.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate is sourced from PubChem (CID 143402863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).