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

C28H28F3N9O2 — CID 171803572

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

3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803572) has the molecular formula C28H28F3N9O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803572
• Molecular Formula: C28H28F3N9O2
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.23
• IUPAC Name: 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCNC6)c5)[nH]c34)cc2C(F)(F)F)n1
• InChI: InChI=1S/C28H28F3N9O2/c1-27(2,3)26-38-25(42-39-26)24(41)34-11-16-5-4-15(10-20(16)28(29,30)31)19-7-9-33-23-21(19)36-22(37-23)17-12-35-40(14-17)18-6-8-32-13-18/h4-5,7,9-10,12,14,18,32H,6,8,11,13H2,1-3H3,(H,34,41)(H,33,36,37)
• InChIKey: UGDLTTDJXZWMRP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 139.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803572) is 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCNC6)c5)[nH]c34)cc2C(F)(F)F)n1.

What is the InChIKey of 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is UGDLTTDJXZWMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O2/c1-27(2,3)26-38-25(42-39-26)24(41)34-11-16-5-4-15(10-20(16)28(29,30)31)19-7-9-33-23-21(19)36-22(37-23)17-12-35-40(14-17)18-6-8-32-13-18/h4-5,7,9-10,12,14,18,32H,6,8,11,13H2,1-3H3,(H,34,41)(H,33,36,37).

What are the key properties of 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 579.59 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).