methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

C28H26FN3O2 — CID 118148265

IUPACmethyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4=CCN(Cc5cccc(F)c5)CC4)ccnc32)cc1
InChIInChI=1S/C28H26FN3O2/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/h2-10,12-13,16-17H,11,14-15,18-19H2,1H3
InChIKeyAODGINULGSVGBC-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.30
Rot. Bonds6

About methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 118148265) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID118148265
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Namemethyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4=CCN(Cc5cccc(F)c5)CC4)ccnc32)cc1
InChIInChI=1S/C28H26FN3O2/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/h2-10,12-13,16-17H,11,14-15,18-19H2,1H3
InChIKeyAODGINULGSVGBC-UHFFFAOYSA-N
XLogP5.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
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-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340
methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584776
4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123908746
tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate
CID 144859786
N-hydroxy-4-[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
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
4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 144859478
methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate
CID 177301493
methyl 4-[[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]amino]benzoate
CID 22050988

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of 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) is methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3c(C4=CCN(Cc5cccc(F)c5)CC4)ccnc32)cc1.
What is the InChIKey of methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is AODGINULGSVGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/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/h2-10,12-13,16-17H,11,14-15,18-19H2,1H3.
What are the key properties of methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 455.53 g/mol, XLogP of 5.30, 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]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 118148265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).