methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate

C22H24FN3O5 — CID 166800026

IUPACmethyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(N2CCC(OC)(OC)CC2)cc1Oc1cnc2[nH]cc(F)c2c1
InChIInChI=1S/C22H24FN3O5/c1-28-21(27)16-5-4-14(26-8-6-22(29-2,30-3)7-9-26)10-19(16)31-15-11-17-18(23)13-25-20(17)24-12-15/h4-5,10-13H,6-9H2,1-3H3,(H,24,25)
InChIKeyIDGRTGKCPIXNDR-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.87
Rot. Bonds6

About methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate

methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate (PubChem CID 166800026) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate
PubChem CID166800026
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Namemethyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(N2CCC(OC)(OC)CC2)cc1Oc1cnc2[nH]cc(F)c2c1
InChIInChI=1S/C22H24FN3O5/c1-28-21(27)16-5-4-14(26-8-6-22(29-2,30-3)7-9-26)10-19(16)31-15-11-17-18(23)13-25-20(17)24-12-15/h4-5,10-13H,6-9H2,1-3H3,(H,24,25)
InChIKeyIDGRTGKCPIXNDR-UHFFFAOYSA-N
XLogP3.87
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
CID 166799785
methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate
CID 87316511
methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate
CID 170553289
methyl 4-[4-[(2-bromo-4,4-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896708
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918
methyl 4-[4-[[2-[4-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 171585939
2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
CID 168760970
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 176915001
methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
CID 67226117

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate?
The IUPAC name of methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate (CID 166800026) is methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate.
What is the SMILES notation for methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate?
The canonical SMILES for methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate is COC(=O)c1ccc(N2CCC(OC)(OC)CC2)cc1Oc1cnc2[nH]cc(F)c2c1.
What is the InChIKey of methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate?
The InChIKey is IDGRTGKCPIXNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-28-21(27)16-5-4-14(26-8-6-22(29-2,30-3)7-9-26)10-19(16)31-15-11-17-18(23)13-25-20(17)24-12-15/h4-5,10-13H,6-9H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate?
methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate has a molecular weight of 429.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate is sourced from PubChem (CID 166800026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).