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

C27H28N8O3 — CID 146437157

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

3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 146437157) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 146437157
• Molecular Formula: C27H28N8O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cn1cc(-c2nc3nccc(-c4ccc5c(c4)OCCC[C@@H]5NC(=O)c4nc(C(C)(C)C)no4)c3[nH]2)cn1
• InChI: InChI=1S/C27H28N8O3/c1-27(2,3)26-33-25(38-34-26)24(36)30-19-6-5-11-37-20-12-15(7-8-18(19)20)17-9-10-28-23-21(17)31-22(32-23)16-13-29-35(4)14-16/h7-10,12-14,19H,5-6,11H2,1-4H3,(H,30,36)(H,28,31,32)/t19-/m0/s1
• InChIKey: TYXXWHSRHQRWKY-IBGZPJMESA-N
• XLogP: 4.35
• TPSA: 136.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide (CID 146437157) is 3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide is Cn1cc(-c2nc3nccc(-c4ccc5c(c4)OCCC[C@@H]5NC(=O)c4nc(C(C)(C)C)no4)c3[nH]2)cn1.

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

The InChIKey is TYXXWHSRHQRWKY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N8O3/c1-27(2,3)26-33-25(38-34-26)24(36)30-19-6-5-11-37-20-12-15(7-8-18(19)20)17-9-10-28-23-21(17)31-22(32-23)16-13-29-35(4)14-16/h7-10,12-14,19H,5-6,11H2,1-4H3,(H,30,36)(H,28,31,32)/t19-/m0/s1.

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

3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(5S)-8-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 146437157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).