3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C15H13ClF3N5O2 — CID 169090696

IUPAC3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2cnc3c(c2)nc(CCl)n3C[C@@H]2CCCO2)no1
InChIInChI=1S/C15H13ClF3N5O2/c16-5-11-21-10-4-8(12-22-14(26-23-12)15(17,18)19)6-20-13(10)24(11)7-9-2-1-3-25-9/h4,6,9H,1-3,5,7H2/t9-/m0/s1
InChIKeyIJHIEQVIABXGQS-VIFPVBQESA-N
MW387.75 g/mol
LogP3.42
Rot. Bonds4

About 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 169090696) has the molecular formula C15H13ClF3N5O2 and a molecular weight of 387.75 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID169090696
Molecular FormulaC15H13ClF3N5O2
Molecular Weight387.75 g/mol
Exact Mass387.07
IUPAC Name3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2cnc3c(c2)nc(CCl)n3C[C@@H]2CCCO2)no1
InChIInChI=1S/C15H13ClF3N5O2/c16-5-11-21-10-4-8(12-22-14(26-23-12)15(17,18)19)6-20-13(10)24(11)7-9-2-1-3-25-9/h4,6,9H,1-3,5,7H2/t9-/m0/s1
InChIKeyIJHIEQVIABXGQS-VIFPVBQESA-N
XLogP3.42
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 169090696) is 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(-c2cnc3c(c2)nc(CCl)n3C[C@@H]2CCCO2)no1.
What is the InChIKey of 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is IJHIEQVIABXGQS-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClF3N5O2/c16-5-11-21-10-4-8(12-22-14(26-23-12)15(17,18)19)6-20-13(10)24(11)7-9-2-1-3-25-9/h4,6,9H,1-3,5,7H2/t9-/m0/s1.
What are the key properties of 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 387.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 169090696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).