methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

C28H28FN3O2 — CID 122584848

IUPACmethyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4CCN(Cc5cccc(F)c5)CC4)ccnc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-34-28(33)23-7-5-20(6-8-23)19-32-16-12-26-25(9-13-30-27(26)32)22-10-14-31(15-11-22)18-21-3-2-4-24(29)17-21/h2-9,12-13,16-17,22H,10-11,14-15,18-19H2,1H3
InChIKeyASACIUYGTCZBSI-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.39
Rot. Bonds6

About methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 122584848) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID122584848
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Namemethyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4CCN(Cc5cccc(F)c5)CC4)ccnc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-34-28(33)23-7-5-20(6-8-23)19-32-16-12-26-25(9-13-30-27(26)32)22-10-14-31(15-11-22)18-21-3-2-4-24(29)17-21/h2-9,12-13,16-17,22H,10-11,14-15,18-19H2,1H3
InChIKeyASACIUYGTCZBSI-UHFFFAOYSA-N
XLogP5.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340
N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584706
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148265
methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 123638775
methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 129128707
methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356
4-[[4-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148197
4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859747
benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate
CID 122584732
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 122584848) is methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3c(C4CCN(Cc5cccc(F)c5)CC4)ccnc32)cc1.
What is the InChIKey of methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is ASACIUYGTCZBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-34-28(33)23-7-5-20(6-8-23)19-32-16-12-26-25(9-13-30-27(26)32)22-10-14-31(15-11-22)18-21-3-2-4-24(29)17-21/h2-9,12-13,16-17,22H,10-11,14-15,18-19H2,1H3.
What are the key properties of methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 457.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 122584848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).