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

C52H50F3N17O6 — CID 171803772

IUPAC3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)n1cc(-c2nc3nc(C(C)n4cc(-c5nc6nccc(-c7ccc(CNC(=O)c8nc(C(C)(C)C)no8)c(C(F)(F)F)c7)c6[nH]5)cn4)cc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c([N+](=O)[O-])c4)c3[nH]2)cn1
InChIInChI=1S/C52H50F3N17O6/c1-25(2)70-23-31(21-59-70)41-63-39-34(28-11-13-30(37(17-28)72(75)76)20-58-45(74)47-67-49(69-78-47)51(7,8)9)18-36(61-43(39)65-41)26(3)71-24-32(22-60-71)40-62-38-33(14-15-56-42(38)64-40)27-10-12-29(35(16-27)52(53,54)55)19-57-44(73)46-66-48(68-77-46)50(4,5)6/h10-18,21-26H,19-20H2,1-9H3,(H,57,73)(H,58,74)(H,56,62,64)(H,61,63,65)
InChIKeyYQJZLKBBHHNIAL-UHFFFAOYSA-N
MW1066.08 g/mol
LogP9.63
Rot. Bonds14

About 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803772) has the molecular formula C52H50F3N17O6 and a molecular weight of 1066.08 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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID171803772
Molecular FormulaC52H50F3N17O6
Molecular Weight1066.08 g/mol
Exact Mass1065.41
IUPAC Name3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)n1cc(-c2nc3nc(C(C)n4cc(-c5nc6nccc(-c7ccc(CNC(=O)c8nc(C(C)(C)C)no8)c(C(F)(F)F)c7)c6[nH]5)cn4)cc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c([N+](=O)[O-])c4)c3[nH]2)cn1
InChIInChI=1S/C52H50F3N17O6/c1-25(2)70-23-31(21-59-70)41-63-39-34(28-11-13-30(37(17-28)72(75)76)20-58-45(74)47-67-49(69-78-47)51(7,8)9)18-36(61-43(39)65-41)26(3)71-24-32(22-60-71)40-62-38-33(14-15-56-42(38)64-40)27-10-12-29(35(16-27)52(53,54)55)19-57-44(73)46-66-48(68-77-46)50(4,5)6/h10-18,21-26H,19-20H2,1-9H3,(H,57,73)(H,58,74)(H,56,62,64)(H,61,63,65)
InChIKeyYQJZLKBBHHNIAL-UHFFFAOYSA-N
XLogP9.63
TPSA297.96 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.08
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
CID 121249896
3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437124
3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437256
3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437264
3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437414
US11098041, Example 124
CID 121249831
US11098041, Example 165
CID 121249989
US11098041, Example 116
CID 121249996
US11098041, Example 187
CID 121250008
3-tert-butyl-N-[(1R)-6-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437122
3-tert-butyl-N-[(1S)-6-[2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437173
3-tert-butyl-N-[6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437177

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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803772) is 3-tert-butyl-N-[[4-[2-[1-[1-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)n1cc(-c2nc3nc(C(C)n4cc(-c5nc6nccc(-c7ccc(CNC(=O)c8nc(C(C)(C)C)no8)c(C(F)(F)F)c7)c6[nH]5)cn4)cc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c([N+](=O)[O-])c4)c3[nH]2)cn1.
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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YQJZLKBBHHNIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F3N17O6/c1-25(2)70-23-31(21-59-70)41-63-39-34(28-11-13-30(37(17-28)72(75)76)20-58-45(74)47-67-49(69-78-47)51(7,8)9)18-36(61-43(39)65-41)26(3)71-24-32(22-60-71)40-62-38-33(14-15-56-42(38)64-40)27-10-12-29(35(16-27)52(53,54)55)19-57-44(73)46-66-48(68-77-46)50(4,5)6/h10-18,21-26H,19-20H2,1-9H3,(H,57,73)(H,58,74)(H,56,62,64)(H,61,63,65).
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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1066.08 g/mol, XLogP of 9.63, 14 rotatable bonds, 4 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-nitrophenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).