3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid

C13H14ClF2N3O2 — CID 141377914

IUPAC3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)C1
InChIInChI=1S/C13H14ClF2N3O2/c14-10-3-8(9-5-19(6-9)12(20)21)4-11(17-10)18-2-1-13(15,16)7-18/h3-4,9H,1-2,5-7H2,(H,20,21)
InChIKeyXBVMFJNJINAAHU-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.66
Rot. Bonds2

About 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid

3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid (PubChem CID 141377914) has the molecular formula C13H14ClF2N3O2 and a molecular weight of 317.72 g/mol. Its IUPAC name is 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid
PubChem CID141377914
Molecular FormulaC13H14ClF2N3O2
Molecular Weight317.72 g/mol
Exact Mass317.07
IUPAC Name3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)C1
InChIInChI=1S/C13H14ClF2N3O2/c14-10-3-8(9-5-19(6-9)12(20)21)4-11(17-10)18-2-1-13(15,16)7-18/h3-4,9H,1-2,5-7H2,(H,20,21)
InChIKeyXBVMFJNJINAAHU-UHFFFAOYSA-N
XLogP2.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid (CID 141377914) is 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid is O=C(O)N1CC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)C1.
What is the InChIKey of 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid?
The InChIKey is XBVMFJNJINAAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O2/c14-10-3-8(9-5-19(6-9)12(20)21)4-11(17-10)18-2-1-13(15,16)7-18/h3-4,9H,1-2,5-7H2,(H,20,21).
What are the key properties of 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid?
3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid has a molecular weight of 317.72 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 141377914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).