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]propan-2-yl]-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

C62H68F2N20O6 — CID 174368654

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]propan-2-yl]-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]propan-2-yl]-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 174368654) has the molecular formula C62H68F2N20O6 and a molecular weight of 1227.36 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]propan-2-yl]-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]propan-2-yl]-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: 174368654
• Molecular Formula: C62H68F2N20O6
• Molecular Weight: 1227.36 g/mol
• Exact Mass: 1226.56
• 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]propan-2-yl]-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(Cc1cc(-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/C62H68F2N20O6/c1-33(84-32-44(70-46(86)16-14-24-82(10)11)50(78-84)54-71-47-39(21-22-65-51(47)73-54)34-17-19-36(41(63)26-34)29-66-55(87)57-75-59(79-89-57)61(2,3)4)25-38-28-40(35-18-20-37(42(64)27-35)30-67-56(88)58-76-60(80-90-58)62(5,6)7)48-52(68-38)74-53(72-48)49-43(31-83(12)77-49)69-45(85)15-13-23-81(8)9/h13-22,26-28,31-33H,23-25,29-30H2,1-12H3,(H,66,87)(H,67,88)(H,69,85)(H,70,86)(H,65,71,73)(H,68,72,74)/b15-13+,16-14+
• InChIKey: PLGGFDQKDAZJED-WXUKJITCSA-N
• XLogP: 8.24
• TPSA: 319.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.36
LogP ≤ 5	8.24
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]propan-2-yl]-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]propan-2-yl]-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 174368654) 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]propan-2-yl]-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]propan-2-yl]-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]propan-2-yl]-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(Cc1cc(-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]propan-2-yl]-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 PLGGFDQKDAZJED-WXUKJITCSA-N. The full InChI is InChI=1S/C62H68F2N20O6/c1-33(84-32-44(70-46(86)16-14-24-82(10)11)50(78-84)54-71-47-39(21-22-65-51(47)73-54)34-17-19-36(41(63)26-34)29-66-55(87)57-75-59(79-89-57)61(2,3)4)25-38-28-40(35-18-20-37(42(64)27-35)30-67-56(88)58-76-60(80-90-58)62(5,6)7)48-52(68-38)74-53(72-48)49-43(31-83(12)77-49)69-45(85)15-13-23-81(8)9/h13-22,26-28,31-33H,23-25,29-30H2,1-12H3,(H,66,87)(H,67,88)(H,69,85)(H,70,86)(H,65,71,73)(H,68,72,74)/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]propan-2-yl]-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]propan-2-yl]-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 1227.36 g/mol, XLogP of 8.24, 21 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]propan-2-yl]-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 174368654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).