3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C54H50ClN19O8 — CID 171803354

About 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803354) has the molecular formula C54H50ClN19O8 and a molecular weight of 1128.57 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803354
• Molecular Formula: C54H50ClN19O8
• Molecular Weight: 1128.57 g/mol
• Exact Mass: 1127.38
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cn(Cc2cnc3nc(-c4nn(C)cc4NC(=O)C=C)[nH]c3c2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(Cl)c2)nc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c([N+](=O)[O-])c3)c2[nH]1
• InChI: InChI=1S/C54H50ClN19O8/c1-10-36(75)60-33-24-72(9)68-40(33)45-63-42-38(27-13-14-28(32(55)18-27)20-58-47(77)49-66-51(70-81-49)53(3,4)5)30(22-57-44(42)65-45)23-73-25-34(61-37(76)11-2)41(69-73)46-62-39-31(16-17-56-43(39)64-46)26-12-15-29(35(19-26)74(79)80)21-59-48(78)50-67-52(71-82-50)54(6,7)8/h10-19,22,24-25H,1-2,20-21,23H2,3-9H3,(H,58,77)(H,59,78)(H,60,75)(H,61,76)(H,56,62,64)(H,57,63,65)
• InChIKey: ATQVKWXJZMTJCV-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 356.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1128.57
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803354) is 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1cn(Cc2cnc3nc(-c4nn(C)cc4NC(=O)C=C)[nH]c3c2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(Cl)c2)nc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c([N+](=O)[O-])c3)c2[nH]1.

What is the InChIKey of 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is ATQVKWXJZMTJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50ClN19O8/c1-10-36(75)60-33-24-72(9)68-40(33)45-63-42-38(27-13-14-28(32(55)18-27)20-58-47(77)49-66-51(70-81-49)53(3,4)5)30(22-57-44(42)65-45)23-73-25-34(61-37(76)11-2)41(69-73)46-62-39-31(16-17-56-43(39)64-46)26-12-15-29(35(19-26)74(79)80)21-59-48(78)50-67-52(71-82-50)54(6,7)8/h10-19,22,24-25H,1-2,20-21,23H2,3-9H3,(H,58,77)(H,59,78)(H,60,75)(H,61,76)(H,56,62,64)(H,57,63,65).

What are the key properties of 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1128.57 g/mol, XLogP of 7.91, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[1-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-chlorophenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-nitrophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).