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

C15H11F4N3O — CID 22012095

IUPAC3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(C(F)(F)F)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C15H11F4N3O/c16-14-8(3-1-5-21-14)13-11(15(17,18)19)9(7-20)12-10(23)4-2-6-22(12)13/h1,3,5,10,23H,2,4,6H2
InChIKeyMUKNGMIBARYWFC-UHFFFAOYSA-N
MW325.27 g/mol
LogP3.41
Rot. Bonds1

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

3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile (PubChem CID 22012095) has the molecular formula C15H11F4N3O and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
PubChem CID22012095
Molecular FormulaC15H11F4N3O
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Name3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(C(F)(F)F)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C15H11F4N3O/c16-14-8(3-1-5-21-14)13-11(15(17,18)19)9(7-20)12-10(23)4-2-6-22(12)13/h1,3,5,10,23H,2,4,6H2
InChIKeyMUKNGMIBARYWFC-UHFFFAOYSA-N
XLogP3.41
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 53.41
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 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The IUPAC name of 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile (CID 22012095) is 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile.
What is the SMILES notation for 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The canonical SMILES for 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile is N#Cc1c(C(F)(F)F)c(-c2cccnc2F)n2c1C(O)CCC2.
What is the InChIKey of 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The InChIKey is MUKNGMIBARYWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O/c16-14-8(3-1-5-21-14)13-11(15(17,18)19)9(7-20)12-10(23)4-2-6-22(12)13/h1,3,5,10,23H,2,4,6H2.
What are the key properties of 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile has a molecular weight of 325.27 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile is sourced from PubChem (CID 22012095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).