5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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

C30H34N8O3 — CID 166047936

About 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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 166047936) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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: 166047936
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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: Cc1c(-c2nc3nccc(-c4ccc5c(c4)OCCC[C@H]5NC(=O)c4noc(C(C)(C)C)n4)c3[nH]2)cnn1C(C)C
• InChI: InChI=1S/C30H34N8O3/c1-16(2)38-17(3)21(15-32-38)25-34-24-19(11-12-31-26(24)35-25)18-9-10-20-22(8-7-13-40-23(20)14-18)33-28(39)27-36-29(41-37-27)30(4,5)6/h9-12,14-16,22H,7-8,13H2,1-6H3,(H,33,39)(H,31,34,35)/t22-/m1/s1
• InChIKey: XPJTUUWYOOKSMY-JOCHJYFZSA-N
• XLogP: 5.70
• TPSA: 136.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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 166047936) is 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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 Cc1c(-c2nc3nccc(-c4ccc5c(c4)OCCC[C@H]5NC(=O)c4noc(C(C)(C)C)n4)c3[nH]2)cnn1C(C)C.

What is the InChIKey of 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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 XPJTUUWYOOKSMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-16(2)38-17(3)21(15-32-38)25-34-24-19(11-12-31-26(24)35-25)18-9-10-20-22(8-7-13-40-23(20)14-18)33-28(39)27-36-29(41-37-27)30(4,5)6/h9-12,14-16,22H,7-8,13H2,1-6H3,(H,33,39)(H,31,34,35)/t22-/m1/s1.

What are the key properties of 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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 554.66 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(5R)-8-[2-(5-methyl-1-propan-2-ylpyrazol-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 166047936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).