1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

C16H14BrFN2O2 — CID 71023757

IUPAC1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(Br)cn3)c(F)c2)C1
InChIInChI=1S/C16H14BrFN2O2/c17-12-2-4-15(19-6-12)13-3-1-10(5-14(13)18)7-20-8-11(9-20)16(21)22/h1-6,11H,7-9H2,(H,21,22)
InChIKeyJVPDWAHIDPDAFD-UHFFFAOYSA-N
MW365.20 g/mol
LogP3.17
Rot. Bonds4

About 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 71023757) has the molecular formula C16H14BrFN2O2 and a molecular weight of 365.20 g/mol. Its IUPAC name is 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID71023757
Molecular FormulaC16H14BrFN2O2
Molecular Weight365.20 g/mol
Exact Mass364.02
IUPAC Name1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(Br)cn3)c(F)c2)C1
InChIInChI=1S/C16H14BrFN2O2/c17-12-2-4-15(19-6-12)13-3-1-10(5-14(13)18)7-20-8-11(9-20)16(21)22/h1-6,11H,7-9H2,(H,21,22)
InChIKeyJVPDWAHIDPDAFD-UHFFFAOYSA-N
XLogP3.17
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 71023757) is 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccc(Br)cn3)c(F)c2)C1.
What is the InChIKey of 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is JVPDWAHIDPDAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O2/c17-12-2-4-15(19-6-12)13-3-1-10(5-14(13)18)7-20-8-11(9-20)16(21)22/h1-6,11H,7-9H2,(H,21,22).
What are the key properties of 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 365.20 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 71023757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).