5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C56H55FN14O3 — CID 166864765

About 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166864765) has the molecular formula C56H55FN14O3 and a molecular weight of 991.15 g/mol. Its IUPAC name is 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166864765
• Molecular Formula: C56H55FN14O3
• Molecular Weight: 991.15 g/mol
• Exact Mass: 990.46
• IUPAC Name: 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1c(CNC(=O)c2noc(C(C)(C)C)n2)cccc1-c1ccnc2nc(-c3cnn(Cc4cnc5nc(-c6ccc(N(C)C)cn6)[nH]c5c4-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3)[nH]c12
• InChI: InChI=1S/C56H55FN14O3/c1-31-34(24-62-53(73)51-68-54(74-69-51)56(5,6)7)11-10-12-40(31)41-21-22-58-49-45(41)64-47(66-49)37-27-63-71(30-37)29-36-26-60-50-46(65-48(67-50)43-20-19-39(28-59-43)70(8)9)44(36)33-13-14-35(42(57)23-33)25-61-52(72)32-15-17-38(18-16-32)55(2,3)4/h10-23,26-28,30H,24-25,29H2,1-9H3,(H,61,72)(H,62,73)(H,58,64,66)(H,60,65,67)
• InChIKey: DKWMCAXQDJCUHA-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 214.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.15
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166864765) is 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1c(CNC(=O)c2noc(C(C)(C)C)n2)cccc1-c1ccnc2nc(-c3cnn(Cc4cnc5nc(-c6ccc(N(C)C)cn6)[nH]c5c4-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c3)[nH]c12.

What is the InChIKey of 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is DKWMCAXQDJCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55FN14O3/c1-31-34(24-62-53(73)51-68-54(74-69-51)56(5,6)7)11-10-12-40(31)41-21-22-58-49-45(41)64-47(66-49)37-27-63-71(30-37)29-36-26-60-50-46(65-48(67-50)43-20-19-39(28-59-43)70(8)9)44(36)33-13-14-35(42(57)23-33)25-61-52(72)32-15-17-38(18-16-32)55(2,3)4/h10-23,26-28,30H,24-25,29H2,1-9H3,(H,61,72)(H,62,73)(H,58,64,66)(H,60,65,67).

What are the key properties of 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 991.15 g/mol, XLogP of 9.89, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[3-[2-[1-[[7-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166864765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).