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

C22H25FN4O4 — CID 67023796

IUPAC4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-1-carboxylic acid
SMILESCOc1cnc2c(c1)C(CCCN1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C22H25FN4O4/c1-31-15-13-17-19(24-14-15)25-20(28)22(17,16-5-2-3-6-18(16)23)7-4-8-26-9-11-27(12-10-26)21(29)30/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,29,30)(H,24,25,28)
InChIKeyFLLMHAUZDSUOJZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.54
Rot. Bonds6

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

4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-1-carboxylic acid (PubChem CID 67023796) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-1-carboxylic acid
PubChem CID67023796
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-1-carboxylic acid
SMILESCOc1cnc2c(c1)C(CCCN1CCN(C(=O)O)CC1)(c1ccccc1F)C(=O)N2
InChIInChI=1S/C22H25FN4O4/c1-31-15-13-17-19(24-14-15)25-20(28)22(17,16-5-2-3-6-18(16)23)7-4-8-26-9-11-27(12-10-26)21(29)30/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,29,30)(H,24,25,28)
InChIKeyFLLMHAUZDSUOJZ-UHFFFAOYSA-N
XLogP2.54
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]piperazine-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]piperazine-1-carboxylic acid (CID 67023796) is 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-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]piperazine-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]piperazine-1-carboxylic acid is COc1cnc2c(c1)C(CCCN1CCN(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]piperazine-1-carboxylic acid?
The InChIKey is FLLMHAUZDSUOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-31-15-13-17-19(24-14-15)25-20(28)22(17,16-5-2-3-6-18(16)23)7-4-8-26-9-11-27(12-10-26)21(29)30/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,29,30)(H,24,25,28).
What are the key properties of 4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-1-carboxylic acid?
4-[3-[3-(2-fluorophenyl)-5-methoxy-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propyl]piperazine-1-carboxylic acid has a molecular weight of 428.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]piperazine-1-carboxylic acid is sourced from PubChem (CID 67023796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).