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

C23H27FN4O4 — CID 67023793

IUPAC4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid
SMILESCOc1cnc2c(c1)C(CCCCN1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C23H27FN4O4/c1-32-16-14-18-20(25-15-16)26-21(29)23(18,17-6-2-3-7-19(17)24)8-4-5-9-27-10-12-28(13-11-27)22(30)31/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,30,31)(H,25,26,29)
InChIKeyXFOAQRPQIBSCTK-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.93
Rot. Bonds7

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

4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid (PubChem CID 67023793) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid
PubChem CID67023793
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid
SMILESCOc1cnc2c(c1)C(CCCCN1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C23H27FN4O4/c1-32-16-14-18-20(25-15-16)26-21(29)23(18,17-6-2-3-7-19(17)24)8-4-5-9-27-10-12-28(13-11-27)22(30)31/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,30,31)(H,25,26,29)
InChIKeyXFOAQRPQIBSCTK-UHFFFAOYSA-N
XLogP2.93
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid (CID 67023793) is 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid is COc1cnc2c(c1)C(CCCCN1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2.
What is the InChIKey of 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid?
The InChIKey is XFOAQRPQIBSCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-32-16-14-18-20(25-15-16)26-21(29)23(18,17-6-2-3-7-19(17)24)8-4-5-9-27-10-12-28(13-11-27)22(30)31/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,30,31)(H,25,26,29).
What are the key properties of 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid?
4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]butyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67023793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).