5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C54H52F2N16O6 — CID 166864758

IUPAC5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCOC(c7cnc8nc(-c9cnn(C%10COC%10)c9)[nH]c8c7-c7ccc(CNC(=O)c8noc(C(C)(C)C)n8)c(F)c7)C6)c5)[nH]c34)cc2F)no1
InChIInChI=1S/C54H52F2N16O6/c1-53(2,3)51-67-47(69-77-51)49(73)59-18-29-9-7-27(15-37(29)55)35-11-13-57-45-41(35)63-43(65-45)31-20-61-71(23-31)33-12-14-76-39(17-33)36-22-58-46-42(64-44(66-46)32-21-62-72(24-32)34-25-75-26-34)40(36)28-8-10-30(38(56)16-28)19-60-50(74)48-68-52(78-70-48)54(4,5)6/h7-11,13,15-16,20-24,33-34,39H,12,14,17-19,25-26H2,1-6H3,(H,59,73)(H,60,74)(H,57,63,65)(H,58,64,66)
InChIKeyNGBJUCBTSOWZKP-UHFFFAOYSA-N
MW1059.11 g/mol
LogP8.45
Rot. Bonds13

About 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166864758) has the molecular formula C54H52F2N16O6 and a molecular weight of 1059.11 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166864758
Molecular FormulaC54H52F2N16O6
Molecular Weight1059.11 g/mol
Exact Mass1058.42
IUPAC Name5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCOC(c7cnc8nc(-c9cnn(C%10COC%10)c9)[nH]c8c7-c7ccc(CNC(=O)c8noc(C(C)(C)C)n8)c(F)c7)C6)c5)[nH]c34)cc2F)no1
InChIInChI=1S/C54H52F2N16O6/c1-53(2,3)51-67-47(69-77-51)49(73)59-18-29-9-7-27(15-37(29)55)35-11-13-57-45-41(35)63-43(65-45)31-20-61-71(23-31)33-12-14-76-39(17-33)36-22-58-46-42(64-44(66-46)32-21-62-72(24-32)34-25-75-26-34)40(36)28-8-10-30(38(56)16-28)19-60-50(74)48-68-52(78-70-48)54(4,5)6/h7-11,13,15-16,20-24,33-34,39H,12,14,17-19,25-26H2,1-6H3,(H,59,73)(H,60,74)(H,57,63,65)(H,58,64,66)
InChIKeyNGBJUCBTSOWZKP-UHFFFAOYSA-N
XLogP8.45
TPSA273.28 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.11
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166864758) is 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCOC(c7cnc8nc(-c9cnn(C%10COC%10)c9)[nH]c8c7-c7ccc(CNC(=O)c8noc(C(C)(C)C)n8)c(F)c7)C6)c5)[nH]c34)cc2F)no1.
What is the InChIKey of 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is NGBJUCBTSOWZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52F2N16O6/c1-53(2,3)51-67-47(69-77-51)49(73)59-18-29-9-7-27(15-37(29)55)35-11-13-57-45-41(35)63-43(65-45)31-20-61-71(23-31)33-12-14-76-39(17-33)36-22-58-46-42(64-44(66-46)32-21-62-72(24-32)34-25-75-26-34)40(36)28-8-10-30(38(56)16-28)19-60-50(74)48-68-52(78-70-48)54(4,5)6/h7-11,13,15-16,20-24,33-34,39H,12,14,17-19,25-26H2,1-6H3,(H,59,73)(H,60,74)(H,57,63,65)(H,58,64,66).
What are the key properties of 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 1059.11 g/mol, XLogP of 8.45, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[2-[1-[2-[7-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-6-yl]oxan-4-yl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166864758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).