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

C14H11ClFN3O — CID 22012062

IUPAC2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(Cl)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C14H11ClFN3O/c15-11-9(7-17)12-10(20)4-2-6-19(12)13(11)8-3-1-5-18-14(8)16/h1,3,5,10,20H,2,4,6H2
InChIKeyUOCZGQWGARLKFR-UHFFFAOYSA-N
MW291.71 g/mol
LogP3.04
Rot. Bonds1

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

2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile (PubChem CID 22012062) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
PubChem CID22012062
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC Name2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(Cl)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C14H11ClFN3O/c15-11-9(7-17)12-10(20)4-2-6-19(12)13(11)8-3-1-5-18-14(8)16/h1,3,5,10,20H,2,4,6H2
InChIKeyUOCZGQWGARLKFR-UHFFFAOYSA-N
XLogP3.04
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The IUPAC name of 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile (CID 22012062) is 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile.
What is the SMILES notation for 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The canonical SMILES for 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile is N#Cc1c(Cl)c(-c2cccnc2F)n2c1C(O)CCC2.
What is the InChIKey of 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The InChIKey is UOCZGQWGARLKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c15-11-9(7-17)12-10(20)4-2-6-19(12)13(11)8-3-1-5-18-14(8)16/h1,3,5,10,20H,2,4,6H2.
What are the key properties of 2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
2-chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile has a molecular weight of 291.71 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 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-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile is sourced from PubChem (CID 22012062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).