N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide

C54H50F2N14O4 — CID 171803591

About N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide

N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803591) has the molecular formula C54H50F2N14O4 and a molecular weight of 997.08 g/mol. Its IUPAC name is N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803591
• Molecular Formula: C54H50F2N14O4
• Molecular Weight: 997.08 g/mol
• Exact Mass: 996.41
• IUPAC Name: N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cc(CCc6cccc(-c7nc8nccc(-c9ccc(CNC(=O)c%10nc(C(C)(C)C)no%10)c(F)c9)c8[nH]7)c6N)ccc5N)[nH]c34)cc2F)n1
• InChI: InChI=1S/C54H50F2N14O4/c1-53(2,3)51-67-49(73-69-51)47(71)61-25-31-15-13-29(23-37(31)55)33-18-20-59-45-41(33)63-43(65-45)35-9-7-8-28(40(35)58)12-10-27-11-17-39(57)36(22-27)44-64-42-34(19-21-60-46(42)66-44)30-14-16-32(38(56)24-30)26-62-48(72)50-68-52(70-74-50)54(4,5)6/h7-9,11,13-24H,10,12,25-26,57-58H2,1-6H3,(H,61,71)(H,62,72)(H,59,63,65)(H,60,64,66)
• InChIKey: DHFBBRJZPWEYFH-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 271.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	997.08
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (CID 171803591) is N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cc(CCc6cccc(-c7nc8nccc(-c9ccc(CNC(=O)c%10nc(C(C)(C)C)no%10)c(F)c9)c8[nH]7)c6N)ccc5N)[nH]c34)cc2F)n1.

What is the InChIKey of N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is DHFBBRJZPWEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50F2N14O4/c1-53(2,3)51-67-49(73-69-51)47(71)61-25-31-15-13-29(23-37(31)55)33-18-20-59-45-41(33)63-43(65-45)35-9-7-8-28(40(35)58)12-10-27-11-17-39(57)36(22-27)44-64-42-34(19-21-60-46(42)66-44)30-14-16-32(38(56)24-30)26-62-48(72)50-68-52(70-74-50)54(4,5)6/h7-9,11,13-24H,10,12,25-26,57-58H2,1-6H3,(H,61,71)(H,62,72)(H,59,63,65)(H,60,64,66).

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

N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 997.08 g/mol, XLogP of 9.35, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[2-amino-3-[2-[4-amino-3-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]ethyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).