3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C21H18F4N6O2 — CID 121249945

IUPAC3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(C(F)(F)F)[nH]c34)cc2F)n1
InChIInChI=1S/C21H18F4N6O2/c1-20(2,3)18-30-17(33-31-18)16(32)27-9-11-5-4-10(8-13(11)22)12-6-7-26-15-14(12)28-19(29-15)21(23,24)25/h4-8H,9H2,1-3H3,(H,27,32)(H,26,28,29)
InChIKeyGPZVERKQXSRTFN-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.39
Rot. Bonds4

About 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 121249945) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID121249945
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(C(F)(F)F)[nH]c34)cc2F)n1
InChIInChI=1S/C21H18F4N6O2/c1-20(2,3)18-30-17(33-31-18)16(32)27-9-11-5-4-10(8-13(11)22)12-6-7-26-15-14(12)28-19(29-15)21(23,24)25/h4-8H,9H2,1-3H3,(H,27,32)(H,26,28,29)
InChIKeyGPZVERKQXSRTFN-UHFFFAOYSA-N
XLogP4.39
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 121249945) is 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(C(F)(F)F)[nH]c34)cc2F)n1.
What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GPZVERKQXSRTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c1-20(2,3)18-30-17(33-31-18)16(32)27-9-11-5-4-10(8-13(11)22)12-6-7-26-15-14(12)28-19(29-15)21(23,24)25/h4-8H,9H2,1-3H3,(H,27,32)(H,26,28,29).
What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 462.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-fluoro-4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 121249945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).