5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid

C26H28FN3O3 — CID 71281711

IUPAC5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3cccc(F)c3)C2)cc1
InChIInChI=1S/C26H28FN3O3/c1-2-19-13-23(26(32)33)25(31)29-24(19)20-6-8-22(9-7-20)30-11-10-18(16-30)15-28-14-17-4-3-5-21(27)12-17/h3-9,12-13,18,28H,2,10-11,14-16H2,1H3,(H,29,31)(H,32,33)
InChIKeyBHFPCVGRZXYTOT-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.06
Rot. Bonds8

About 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71281711) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71281711
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3cccc(F)c3)C2)cc1
InChIInChI=1S/C26H28FN3O3/c1-2-19-13-23(26(32)33)25(31)29-24(19)20-6-8-22(9-7-20)30-11-10-18(16-30)15-28-14-17-4-3-5-21(27)12-17/h3-9,12-13,18,28H,2,10-11,14-16H2,1H3,(H,29,31)(H,32,33)
InChIKeyBHFPCVGRZXYTOT-UHFFFAOYSA-N
XLogP4.06
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71281711) is 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(CNCc3cccc(F)c3)C2)cc1.
What is the InChIKey of 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is BHFPCVGRZXYTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-2-19-13-23(26(32)33)25(31)29-24(19)20-6-8-22(9-7-20)30-11-10-18(16-30)15-28-14-17-4-3-5-21(27)12-17/h3-9,12-13,18,28H,2,10-11,14-16H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[4-[3-[[(3-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71281711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).