3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C87H69F9N26O9 — CID 174373229

About 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 174373229) has the molecular formula C87H69F9N26O9 and a molecular weight of 1793.66 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-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-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 174373229
• Molecular Formula: C87H69F9N26O9
• Molecular Weight: 1793.66 g/mol
• Exact Mass: 1792.56
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=CC(=O)Nc1nccnc1-c1nc2c(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)c(-c3cnc(-c4nc5c(-c6ccc(CNC(=O)c7nc(C(C)(C)C)no7)c(C(F)(F)F)c6)c(-c6cnc(-c7nc8c(-c9ccc(CNC(=O)c%10nc(C(C)(C)C)no%10)c(C(F)(F)F)c9)ccnc8[nH]7)c(NC(=O)C#CC)n6)cnc5[nH]4)c(NC(=O)C#CC)c3)cnc2[nH]1
• InChI: InChI=1S/C87H69F9N26O9/c1-13-16-55(124)107-52-31-45(47-36-102-66-61(113-71(116-66)63-68(99-27-26-97-63)109-54(123)15-3)57(47)40-19-22-43(50(29-40)86(91,92)93)33-105-74(127)77-118-80(121-130-77)83(7,8)9)35-100-60(52)69-112-62-58(41-20-23-44(51(30-41)87(94,95)96)34-106-75(128)78-119-81(122-131-78)84(10,11)12)48(37-103-67(62)115-69)53-38-101-64(70(108-53)110-56(125)17-14-2)72-111-59-46(24-25-98-65(59)114-72)39-18-21-42(49(28-39)85(88,89)90)32-104-73(126)76-117-79(120-129-76)82(4,5)6/h15,18-31,35-38H,3,32-34H2,1-2,4-12H3,(H,104,126)(H,105,127)(H,106,128)(H,107,124)(H,98,111,114)(H,99,109,123)(H,102,113,116)(H,103,112,115)(H,108,110,125)
• InChIKey: QFWMMAMBAHTMPL-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 480.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.66
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-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-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 174373229) is 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-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-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-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-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1nccnc1-c1nc2c(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)c(-c3cnc(-c4nc5c(-c6ccc(CNC(=O)c7nc(C(C)(C)C)no7)c(C(F)(F)F)c6)c(-c6cnc(-c7nc8c(-c9ccc(CNC(=O)c%10nc(C(C)(C)C)no%10)c(C(F)(F)F)c9)ccnc8[nH]7)c(NC(=O)C#CC)n6)cnc5[nH]4)c(NC(=O)C#CC)c3)cnc2[nH]1.

What is the InChIKey of 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is QFWMMAMBAHTMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H69F9N26O9/c1-13-16-55(124)107-52-31-45(47-36-102-66-61(113-71(116-66)63-68(99-27-26-97-63)109-54(123)15-3)57(47)40-19-22-43(50(29-40)86(91,92)93)33-105-74(127)77-118-80(121-130-77)83(7,8)9)35-100-60(52)69-112-62-58(41-20-23-44(51(30-41)87(94,95)96)34-106-75(128)78-119-81(122-131-78)84(10,11)12)48(37-103-67(62)115-69)53-38-101-64(70(108-53)110-56(125)17-14-2)72-111-59-46(24-25-98-65(59)114-72)39-18-21-42(49(28-39)85(88,89)90)32-104-73(126)76-117-79(120-129-76)82(4,5)6/h15,18-31,35-38H,3,32-34H2,1-2,4-12H3,(H,104,126)(H,105,127)(H,106,128)(H,107,124)(H,98,111,114)(H,99,109,123)(H,102,113,116)(H,103,112,115)(H,108,110,125).

What are the key properties of 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1793.66 g/mol, XLogP of 14.75, 21 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[5-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[3-(prop-2-enoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-6-yl]-3-(but-2-ynoylamino)pyrazin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 174373229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).