4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid

C23H26FN3O4 — CID 67023746

IUPAC4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid
SMILESCOc1cnc2c(c1)C(CCCC1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C23H26FN3O4/c1-31-16-13-18-20(25-14-16)26-21(28)23(18,17-6-2-3-7-19(17)24)10-4-5-15-8-11-27(12-9-15)22(29)30/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyZJBDVJHEQBIWII-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.03
Rot. Bonds6

About 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid

4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid (PubChem CID 67023746) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid
PubChem CID67023746
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid
SMILESCOc1cnc2c(c1)C(CCCC1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C23H26FN3O4/c1-31-16-13-18-20(25-14-16)26-21(28)23(18,17-6-2-3-7-19(17)24)10-4-5-15-8-11-27(12-9-15)22(29)30/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyZJBDVJHEQBIWII-UHFFFAOYSA-N
XLogP4.03
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid (CID 67023746) is 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid is COc1cnc2c(c1)C(CCCC1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2.
What is the InChIKey of 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid?
The InChIKey is ZJBDVJHEQBIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-31-16-13-18-20(25-14-16)26-21(28)23(18,17-6-2-3-7-19(17)24)10-4-5-15-8-11-27(12-9-15)22(29)30/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,29,30)(H,25,26,28).
What are the key properties of 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid?
4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67023746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).