1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one

C29H28FN5O3 — CID 161228321

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one
SMILESCOc1cccc(-c2nc3nccc(-c4cc(F)c(CCC(=O)c5noc(C(C)(C)C)n5)cc4C)c3[nH]2)c1
InChIInChI=1S/C29H28FN5O3/c1-16-13-17(9-10-23(36)26-34-28(38-35-26)29(2,3)4)22(30)15-21(16)20-11-12-31-27-24(20)32-25(33-27)18-7-6-8-19(14-18)37-5/h6-8,11-15H,9-10H2,1-5H3,(H,31,32,33)
InChIKeyUYKMGIMKIGXQNJ-UHFFFAOYSA-N
MW513.57 g/mol
LogP6.24
Rot. Bonds7

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one (PubChem CID 161228321) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one
PubChem CID161228321
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one
SMILESCOc1cccc(-c2nc3nccc(-c4cc(F)c(CCC(=O)c5noc(C(C)(C)C)n5)cc4C)c3[nH]2)c1
InChIInChI=1S/C29H28FN5O3/c1-16-13-17(9-10-23(36)26-34-28(38-35-26)29(2,3)4)22(30)15-21(16)20-11-12-31-27-24(20)32-25(33-27)18-7-6-8-19(14-18)37-5/h6-8,11-15H,9-10H2,1-5H3,(H,31,32,33)
InChIKeyUYKMGIMKIGXQNJ-UHFFFAOYSA-N
XLogP6.24
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one with MolForge

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Related Compounds

tert-butyl N-[[2-fluoro-4-[2-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate
CID 121250009
N-[4-[4-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-oxopropyl]-3-methylphenyl]-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide
CID 167663917
3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803564
2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82821325
5-tert-butyl-N-[(5S)-8-[2-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 146437395
5-tert-butyl-N-[(5S)-2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 146437214
6-chloro-8-(3-methoxyphenyl)-7H-purine
CID 24903924
3-tert-butyl-N-[[4-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121250004
3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301525
5-tert-butyl-N-[[4-[2-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;3-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 145061613
3-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121249896
5-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 121249712

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one (CID 161228321) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one is COc1cccc(-c2nc3nccc(-c4cc(F)c(CCC(=O)c5noc(C(C)(C)C)n5)cc4C)c3[nH]2)c1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one?
The InChIKey is UYKMGIMKIGXQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-16-13-17(9-10-23(36)26-34-28(38-35-26)29(2,3)4)22(30)15-21(16)20-11-12-31-27-24(20)32-25(33-27)18-7-6-8-19(14-18)37-5/h6-8,11-15H,9-10H2,1-5H3,(H,31,32,33).
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one has a molecular weight of 513.57 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-5-methylphenyl]propan-1-one is sourced from PubChem (CID 161228321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).