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

C29H29FN6O3 — CID 158026328

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
SMILESCCC(O)c1ccc(-c2nc3nccc(-c4ccc(CCC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c3[nH]2)nc1
InChIInChI=1S/C29H29FN6O3/c1-5-22(37)18-8-10-21(32-15-18)25-33-24-19(12-13-31-27(24)34-25)17-7-6-16(20(30)14-17)9-11-23(38)26-35-28(39-36-26)29(2,3)4/h6-8,10,12-15,22,37H,5,9,11H2,1-4H3,(H,31,33,34)
InChIKeyXJRWWBONRNIRFG-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.77
Rot. Bonds8

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

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one (PubChem CID 158026328) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
PubChem CID158026328
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
SMILESCCC(O)c1ccc(-c2nc3nccc(-c4ccc(CCC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c3[nH]2)nc1
InChIInChI=1S/C29H29FN6O3/c1-5-22(37)18-8-10-21(32-15-18)25-33-24-19(12-13-31-27(24)34-25)17-7-6-16(20(30)14-17)9-11-23(38)26-35-28(39-36-26)29(2,3)4/h6-8,10,12-15,22,37H,5,9,11H2,1-4H3,(H,31,33,34)
InChIKeyXJRWWBONRNIRFG-UHFFFAOYSA-N
XLogP5.77
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11098041, Example 83
CID 121249686
US11098041, Example 134
CID 121249689
US11098041, Example 85
CID 121249704
US11098041, Example 143
CID 121249708
US11098041, Example 30
CID 121249763
5-tert-butyl-N-(3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl)-1,2,4-oxadiazole-3-carboxamide
CID 121249796
US11098041, Example 84
CID 121249807
US11098041, Example 80
CID 121249850
US11098041, Example 76
CID 121249854
US11098041, Example 146
CID 121249929
US11098041, Example 166
CID 121264914
US11098041, Example 45
CID 121249817

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one (CID 158026328) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one is CCC(O)c1ccc(-c2nc3nccc(-c4ccc(CCC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c3[nH]2)nc1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one?
The InChIKey is XJRWWBONRNIRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-5-22(37)18-8-10-21(32-15-18)25-33-24-19(12-13-31-27(24)34-25)17-7-6-16(20(30)14-17)9-11-23(38)26-35-28(39-36-26)29(2,3)4/h6-8,10,12-15,22,37H,5,9,11H2,1-4H3,(H,31,33,34).
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one has a molecular weight of 528.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[5-(1-hydroxypropyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one is sourced from PubChem (CID 158026328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).