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

C15H11ClF3N3O — CID 22012106

IUPAC3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2
InChIInChI=1S/C15H11ClF3N3O/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
InChIKeyWTXVXGOCWINSGF-UHFFFAOYSA-N
MW341.72 g/mol
LogP3.92
Rot. Bonds1

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

3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile (PubChem CID 22012106) has the molecular formula C15H11ClF3N3O and a molecular weight of 341.72 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
PubChem CID22012106
Molecular FormulaC15H11ClF3N3O
Molecular Weight341.72 g/mol
Exact Mass341.05
IUPAC Name3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
SMILESN#Cc1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2
InChIInChI=1S/C15H11ClF3N3O/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
InChIKeyWTXVXGOCWINSGF-UHFFFAOYSA-N
XLogP3.92
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 53.92
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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Related Compounds

1-[[6-Chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 11583110
3-(2-Fluoro-3-pyridinyl)-8-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 22012031
3-(2-Fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1,2-dicarbonitrile
CID 22012045
2-Chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 22012049
2-Chloro-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 22012062
3-(2-Chloropyridin-3-yl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 22012090
8-Hydroxy-3-pyridin-3-yl-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 22012093
3-(2-Fluoropyridin-3-yl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 22012095
1-[3-(2-Chloropyridin-3-yl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
CID 22012101
(1R,2S)-1-[2-(3,5-dichlorophenyl)pyridin-3-yl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol
CID 23585356
4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)pyridin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile
CID 23585412
[1-(6-Chloro-2-fluorobenzyl)-2-pyrryl](1-methylpiperidin-4-yl)methanol
CID 57295810

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile (CID 22012106) is 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile is N#Cc1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
The InChIKey is WTXVXGOCWINSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O/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-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile?
3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile has a molecular weight of 341.72 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizine-1-carbonitrile is sourced from PubChem (CID 22012106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).