3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine

C14H12ClF3N5+ — CID 6986455

IUPAC3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine
SMILESFC(F)(F)c1c[nH+]c(NCCn2cnc3cccnc32)c(Cl)c1
InChIInChI=1S/C14H11ClF3N5/c15-10-6-9(14(16,17)18)7-21-12(10)19-4-5-23-8-22-11-2-1-3-20-13(11)23/h1-3,6-8H,4-5H2,(H,19,21)/p+1
InChIKeyYTRIIKKWENLBCX-UHFFFAOYSA-O
MW342.73 g/mol
LogP3.03
Rot. Bonds4

About 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine

3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine (PubChem CID 6986455) has the molecular formula C14H12ClF3N5+ and a molecular weight of 342.73 g/mol. Its IUPAC name is 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine.

Molecular Properties

Compound Name3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine
PubChem CID6986455
Molecular FormulaC14H12ClF3N5+
Molecular Weight342.73 g/mol
Exact Mass342.07
IUPAC Name3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine
SMILESFC(F)(F)c1c[nH+]c(NCCn2cnc3cccnc32)c(Cl)c1
InChIInChI=1S/C14H11ClF3N5/c15-10-6-9(14(16,17)18)7-21-12(10)19-4-5-23-8-22-11-2-1-3-20-13(11)23/h1-3,6-8H,4-5H2,(H,19,21)/p+1
InChIKeyYTRIIKKWENLBCX-UHFFFAOYSA-O
XLogP3.03
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
The IUPAC name of 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine (CID 6986455) is 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine.
What is the SMILES notation for 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
The canonical SMILES for 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine is FC(F)(F)c1c[nH+]c(NCCn2cnc3cccnc32)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
The InChIKey is YTRIIKKWENLBCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11ClF3N5/c15-10-6-9(14(16,17)18)7-21-12(10)19-4-5-23-8-22-11-2-1-3-20-13(11)23/h1-3,6-8H,4-5H2,(H,19,21)/p+1.
What are the key properties of 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine has a molecular weight of 342.73 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine is sourced from PubChem (CID 6986455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).