2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid

C19H19BrF2N2O3 — CID 171825995

IUPAC2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(CCN2CC(F)C2)cn(C(C(=O)O)c2cc(Br)ccc2F)c1=O
InChIInChI=1S/C19H19BrF2N2O3/c1-11-6-12(4-5-23-9-14(21)10-23)8-24(18(11)25)17(19(26)27)15-7-13(20)2-3-16(15)22/h2-3,6-8,14,17H,4-5,9-10H2,1H3,(H,26,27)
InChIKeyVBALVXWCSCUTNB-UHFFFAOYSA-N
MW441.27 g/mol
LogP2.93
Rot. Bonds6

About 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid

2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid (PubChem CID 171825995) has the molecular formula C19H19BrF2N2O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid
PubChem CID171825995
Molecular FormulaC19H19BrF2N2O3
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(CCN2CC(F)C2)cn(C(C(=O)O)c2cc(Br)ccc2F)c1=O
InChIInChI=1S/C19H19BrF2N2O3/c1-11-6-12(4-5-23-9-14(21)10-23)8-24(18(11)25)17(19(26)27)15-7-13(20)2-3-16(15)22/h2-3,6-8,14,17H,4-5,9-10H2,1H3,(H,26,27)
InChIKeyVBALVXWCSCUTNB-UHFFFAOYSA-N
XLogP2.93
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid (CID 171825995) is 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid is Cc1cc(CCN2CC(F)C2)cn(C(C(=O)O)c2cc(Br)ccc2F)c1=O.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is VBALVXWCSCUTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2O3/c1-11-6-12(4-5-23-9-14(21)10-23)8-24(18(11)25)17(19(26)27)15-7-13(20)2-3-16(15)22/h2-3,6-8,14,17H,4-5,9-10H2,1H3,(H,26,27).
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid?
2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 441.27 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-3-methyl-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 171825995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).