3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane

C33H34F3N7O3 — CID 171803615

About 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane

3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane (PubChem CID 171803615) has the molecular formula C33H34F3N7O3 and a molecular weight of 633.68 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane
• PubChem CID: 171803615
• Molecular Formula: C33H34F3N7O3
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.27
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane
• SMILES: C=CC(=O)Nc1ccc(C(C)(F)F)cc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1.CC
• InChI: InChI=1S/C31H28F3N7O3.C2H6/c1-6-23(42)37-22-10-9-18(31(5,33)34)14-20(22)25-38-24-19(11-12-35-26(24)39-25)16-7-8-17(21(32)13-16)15-36-27(43)28-40-29(41-44-28)30(2,3)4;1-2/h6-14H,1,15H2,2-5H3,(H,36,43)(H,37,42)(H,35,38,39);1-2H3
• InChIKey: ZSMBBWIEEOXNCO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane?

The IUPAC name of 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane (CID 171803615) is 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane.

What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane?

The canonical SMILES for 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane is C=CC(=O)Nc1ccc(C(C)(F)F)cc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1.CC.

What is the InChIKey of 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane?

The InChIKey is ZSMBBWIEEOXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3.C2H6/c1-6-23(42)37-22-10-9-18(31(5,33)34)14-20(22)25-38-24-19(11-12-35-26(24)39-25)16-7-8-17(21(32)13-16)15-36-27(43)28-40-29(41-44-28)30(2,3)4;1-2/h6-14H,1,15H2,2-5H3,(H,36,43)(H,37,42)(H,35,38,39);1-2H3.

What are the key properties of 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane?

3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane has a molecular weight of 633.68 g/mol, XLogP of 7.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[5-(1,1-difluoroethyl)-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane is sourced from PubChem (CID 171803615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).