5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

C29H32N8O3 — CID 146437395

About 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 146437395) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 146437395
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1nn(C)c(C)c1-c1nc2nccc(-c3ccc4c(c3)OCCC[C@@H]4NC(=O)c3noc(C(C)(C)C)n3)c2[nH]1
• InChI: InChI=1S/C29H32N8O3/c1-15-22(16(2)37(6)35-15)24-32-23-18(11-12-30-25(23)33-24)17-9-10-19-20(8-7-13-39-21(19)14-17)31-27(38)26-34-28(40-36-26)29(3,4)5/h9-12,14,20H,7-8,13H2,1-6H3,(H,31,38)(H,30,32,33)/t20-/m0/s1
• InChIKey: JFUSYAAEACQNHG-FQEVSTJZSA-N
• XLogP: 4.97
• TPSA: 136.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 146437395) is 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cc1nn(C)c(C)c1-c1nc2nccc(-c3ccc4c(c3)OCCC[C@@H]4NC(=O)c3noc(C(C)(C)C)n3)c2[nH]1.

What is the InChIKey of 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is JFUSYAAEACQNHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-15-22(16(2)37(6)35-15)24-32-23-18(11-12-30-25(23)33-24)17-9-10-19-20(8-7-13-39-21(19)14-17)31-27(38)26-34-28(40-36-26)29(3,4)5/h9-12,14,20H,7-8,13H2,1-6H3,(H,31,38)(H,30,32,33)/t20-/m0/s1.

What are the key properties of 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 146437395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).