2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile

C15H13ClFN3O — CID 22012049

IUPAC2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESCOC1CCCn2c(-c3cccnc3F)c(Cl)c(C#N)c21
InChIInChI=1S/C15H13ClFN3O/c1-21-11-5-3-7-20-13(11)10(8-18)12(16)14(20)9-4-2-6-19-15(9)17/h2,4,6,11H,3,5,7H2,1H3
InChIKeyXFSJDTUOIAXARN-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.70
Rot. Bonds2

About 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile

2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile (PubChem CID 22012049) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
PubChem CID22012049
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESCOC1CCCn2c(-c3cccnc3F)c(Cl)c(C#N)c21
InChIInChI=1S/C15H13ClFN3O/c1-21-11-5-3-7-20-13(11)10(8-18)12(16)14(20)9-4-2-6-19-15(9)17/h2,4,6,11H,3,5,7H2,1H3
InChIKeyXFSJDTUOIAXARN-UHFFFAOYSA-N
XLogP3.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The IUPAC name of 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile (CID 22012049) is 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile.
What is the SMILES notation for 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The canonical SMILES for 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile is COC1CCCn2c(-c3cccnc3F)c(Cl)c(C#N)c21.
What is the InChIKey of 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The InChIKey is XFSJDTUOIAXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-21-11-5-3-7-20-13(11)10(8-18)12(16)14(20)9-4-2-6-19-15(9)17/h2,4,6,11H,3,5,7H2,1H3.
What are the key properties of 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile has a molecular weight of 305.74 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile is sourced from PubChem (CID 22012049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).