3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C58H54F6N18O6 — CID 171803849

About 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803849) has the molecular formula C58H54F6N18O6 and a molecular weight of 1213.18 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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803849
• Molecular Formula: C58H54F6N18O6
• Molecular Weight: 1213.18 g/mol
• Exact Mass: 1212.44
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cn(C)nc1-c1nc2nc(CC(C)n3cc(NC(=O)C=C)c(-c4nc5nccc(-c6ccc(CNC(=O)c7nc(C(C)(C)C)no7)c(C(F)(F)F)c6)c5[nH]4)n3)cc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)c2[nH]1
• InChI: InChI=1S/C58H54F6N18O6/c1-11-39(83)69-37-25-81(10)77-43(37)47-72-42-34(29-14-16-31(36(21-29)58(62,63)64)24-67-50(86)52-76-54(80-88-52)56(7,8)9)22-32(68-46(42)74-47)19-27(3)82-26-38(70-40(84)12-2)44(78-82)48-71-41-33(17-18-65-45(41)73-48)28-13-15-30(35(20-28)57(59,60)61)23-66-49(85)51-75-53(79-87-51)55(4,5)6/h11-18,20-22,25-27H,1-2,19,23-24H2,3-10H3,(H,66,85)(H,67,86)(H,69,83)(H,70,84)(H,65,71,73)(H,68,72,74)
• InChIKey: LRXTWVBTRTZWQK-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 313.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.18
LogP ≤ 5	10.14
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-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803849) is 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1cn(C)nc1-c1nc2nc(CC(C)n3cc(NC(=O)C=C)c(-c4nc5nccc(-c6ccc(CNC(=O)c7nc(C(C)(C)C)no7)c(C(F)(F)F)c6)c5[nH]4)n3)cc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)c2[nH]1.

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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is LRXTWVBTRTZWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F6N18O6/c1-11-39(83)69-37-25-81(10)77-43(37)47-72-42-34(29-14-16-31(36(21-29)58(62,63)64)24-67-50(86)52-76-54(80-88-52)56(7,8)9)22-32(68-46(42)74-47)19-27(3)82-26-38(70-40(84)12-2)44(78-82)48-71-41-33(17-18-65-45(41)73-48)28-13-15-30(35(20-28)57(59,60)61)23-66-49(85)51-75-53(79-87-51)55(4,5)6/h11-18,20-22,25-27H,1-2,19,23-24H2,3-10H3,(H,66,85)(H,67,86)(H,69,83)(H,70,84)(H,65,71,73)(H,68,72,74).

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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1213.18 g/mol, XLogP of 10.14, 17 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-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-5-yl]propan-2-yl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).