3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C61H66F2N20O6 — CID 171803618

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

3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803618) has the molecular formula C61H66F2N20O6 and a molecular weight of 1213.33 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-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-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803618
• Molecular Formula: C61H66F2N20O6
• Molecular Weight: 1213.33 g/mol
• Exact Mass: 1212.54
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(c1cc(-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(F)c2)c2[nH]c(-c3nn(C)cc3NC(=O)/C=C/CN(C)C)nc2n1)n1cc(NC(=O)/C=C/CN(C)C)c(-c2nc3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c3[nH]2)n1
• InChI: InChI=1S/C61H66F2N20O6/c1-32(83-31-43(68-45(85)16-14-24-81(10)11)49(77-83)53-70-46-37(21-22-64-50(46)72-53)33-17-19-35(39(62)25-33)28-65-54(86)56-74-58(78-88-56)60(2,3)4)41-27-38(34-18-20-36(40(63)26-34)29-66-55(87)57-75-59(79-89-57)61(5,6)7)47-51(69-41)73-52(71-47)48-42(30-82(12)76-48)67-44(84)15-13-23-80(8)9/h13-22,25-27,30-32H,23-24,28-29H2,1-12H3,(H,65,86)(H,66,87)(H,67,84)(H,68,85)(H,64,70,72)(H,69,71,73)/b15-13+,16-14+
• InChIKey: ZIEUSYKBCIALCS-WXUKJITCSA-N
• XLogP: 8.05
• TPSA: 319.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.33
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-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-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803618) is 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-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-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-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-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(c1cc(-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(F)c2)c2[nH]c(-c3nn(C)cc3NC(=O)/C=C/CN(C)C)nc2n1)n1cc(NC(=O)/C=C/CN(C)C)c(-c2nc3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c3[nH]2)n1.

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

The InChIKey is ZIEUSYKBCIALCS-WXUKJITCSA-N. The full InChI is InChI=1S/C61H66F2N20O6/c1-32(83-31-43(68-45(85)16-14-24-81(10)11)49(77-83)53-70-46-37(21-22-64-50(46)72-53)33-17-19-35(39(62)25-33)28-65-54(86)56-74-58(78-88-56)60(2,3)4)41-27-38(34-18-20-36(40(63)26-34)29-66-55(87)57-75-59(79-89-57)61(5,6)7)47-51(69-41)73-52(71-47)48-42(30-82(12)76-48)67-44(84)15-13-23-80(8)9/h13-22,25-27,30-32H,23-24,28-29H2,1-12H3,(H,65,86)(H,66,87)(H,67,84)(H,68,85)(H,64,70,72)(H,69,71,73)/b15-13+,16-14+.

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

3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1213.33 g/mol, XLogP of 8.05, 20 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-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-1-methylpyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).