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

C60H51F5N14O6 — CID 171803718

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

3-tert-butyl-N-[[4-[2-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803718) has the molecular formula C60H51F5N14O6 and a molecular weight of 1159.15 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)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-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803718
• Molecular Formula: C60H51F5N14O6
• Molecular Weight: 1159.15 g/mol
• Exact Mass: 1158.40
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cc(Cc2cc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c3[nH]c(-c4ccc(C(F)(F)F)cc4NC(=O)C=C)nc3n2)ccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1
• InChI: InChI=1S/C60H51F5N14O6/c1-9-44(80)70-42-22-29(11-17-37(42)48-72-46-36(19-20-66-50(46)74-48)30-12-14-32(40(61)23-30)27-67-52(82)54-76-56(78-84-54)58(3,4)5)21-35-26-39(31-13-15-33(41(62)24-31)28-68-53(83)55-77-57(79-85-55)59(6,7)8)47-51(69-35)75-49(73-47)38-18-16-34(60(63,64)65)25-43(38)71-45(81)10-2/h9-20,22-26H,1-2,21,27-28H2,3-8H3,(H,67,82)(H,68,83)(H,70,80)(H,71,81)(H,66,72,74)(H,69,73,75)
• InChIKey: UFZRIELUUAFBKE-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 277.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1159.15
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)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-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803718) is 3-tert-butyl-N-[[4-[2-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)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-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)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-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1cc(Cc2cc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c3[nH]c(-c4ccc(C(F)(F)F)cc4NC(=O)C=C)nc3n2)ccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1.

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

The InChIKey is UFZRIELUUAFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51F5N14O6/c1-9-44(80)70-42-22-29(11-17-37(42)48-72-46-36(19-20-66-50(46)74-48)30-12-14-32(40(61)23-30)27-67-52(82)54-76-56(78-84-54)58(3,4)5)21-35-26-39(31-13-15-33(41(62)24-31)28-68-53(83)55-77-57(79-85-55)59(6,7)8)47-51(69-35)75-49(73-47)38-18-16-34(60(63,64)65)25-43(38)71-45(81)10-2/h9-20,22-26H,1-2,21,27-28H2,3-8H3,(H,67,82)(H,68,83)(H,70,80)(H,71,81)(H,66,72,74)(H,69,73,75).

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

3-tert-butyl-N-[[4-[2-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1159.15 g/mol, XLogP of 11.26, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[4-[[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]methyl]-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).