3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C68H68F2N16O8 — CID 174363380

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

3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 174363380) has the molecular formula C68H68F2N16O8 and a molecular weight of 1275.39 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 174363380
• Molecular Formula: C68H68F2N16O8
• Molecular Weight: 1275.39 g/mol
• Exact Mass: 1274.54
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccccc5NC(=O)/C=C/CN5CCOC(c6cc(CNC(=O)c7nc(C(C)(C)C)no7)c(F)cc6-c6ccnc7nc(-c8cccc(NC(=O)/C=C/CN9CCOCC9)c8)[nH]c67)C5)[nH]c34)cc2F)n1
• InChI: InChI=1S/C68H68F2N16O8/c1-67(2,3)65-81-63(93-83-65)61(89)73-36-41-19-18-39(34-49(41)69)44-20-22-71-59-55(44)78-58(80-59)46-14-7-8-15-51(46)76-54(88)17-11-25-86-28-31-92-52(38-86)48-33-42(37-74-62(90)64-82-66(84-94-64)68(4,5)6)50(70)35-47(48)45-21-23-72-60-56(45)77-57(79-60)40-12-9-13-43(32-40)75-53(87)16-10-24-85-26-29-91-30-27-85/h7-23,32-35,52H,24-31,36-38H2,1-6H3,(H,73,89)(H,74,90)(H,75,87)(H,76,88)(H,71,78,80)(H,72,77,79)/b16-10+,17-11+
• InChIKey: GWRJAQVQEVSBJR-OTYYAQKOSA-N
• XLogP: 9.79
• TPSA: 302.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1275.39
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 174363380) is 3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccccc5NC(=O)/C=C/CN5CCOC(c6cc(CNC(=O)c7nc(C(C)(C)C)no7)c(F)cc6-c6ccnc7nc(-c8cccc(NC(=O)/C=C/CN9CCOCC9)c8)[nH]c67)C5)[nH]c34)cc2F)n1.

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

The InChIKey is GWRJAQVQEVSBJR-OTYYAQKOSA-N. The full InChI is InChI=1S/C68H68F2N16O8/c1-67(2,3)65-81-63(93-83-65)61(89)73-36-41-19-18-39(34-49(41)69)44-20-22-71-59-55(44)78-58(80-59)46-14-7-8-15-51(46)76-54(88)17-11-25-86-28-31-92-52(38-86)48-33-42(37-74-62(90)64-82-66(84-94-64)68(4,5)6)50(70)35-47(48)45-21-23-72-60-56(45)77-57(79-60)40-12-9-13-43(32-40)75-53(87)16-10-24-85-26-29-91-30-27-85/h7-23,32-35,52H,24-31,36-38H2,1-6H3,(H,73,89)(H,74,90)(H,75,87)(H,76,88)(H,71,78,80)(H,72,77,79)/b16-10+,17-11+.

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

3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1275.39 g/mol, XLogP of 9.79, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[2-[[(E)-4-[2-[5-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-4-fluoro-2-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]morpholin-4-yl]but-2-enoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 174363380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).