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

C28H27FN6O4 — CID 147556466

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one
SMILESCC(C)(C)c1nc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(C(O)CO)cn5)[nH]c34)cc2F)no1
InChIInChI=1S/C28H27FN6O4/c1-28(2,3)27-34-25(35-39-27)21(37)9-7-15-4-5-16(12-19(15)29)18-10-11-30-26-23(18)32-24(33-26)20-8-6-17(13-31-20)22(38)14-36/h4-6,8,10-13,22,36,38H,7,9,14H2,1-3H3,(H,30,32,33)
InChIKeyFRTUFPNYIASLNC-UHFFFAOYSA-N
MW530.56 g/mol
LogP4.35
Rot. Bonds8

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

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one (PubChem CID 147556466) has the molecular formula C28H27FN6O4 and a molecular weight of 530.56 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one
PubChem CID147556466
Molecular FormulaC28H27FN6O4
Molecular Weight530.56 g/mol
Exact Mass530.21
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one
SMILESCC(C)(C)c1nc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(C(O)CO)cn5)[nH]c34)cc2F)no1
InChIInChI=1S/C28H27FN6O4/c1-28(2,3)27-34-25(35-39-27)21(37)9-7-15-4-5-16(12-19(15)29)18-10-11-30-26-23(18)32-24(33-26)20-8-6-17(13-31-20)22(38)14-36/h4-6,8,10-13,22,36,38H,7,9,14H2,1-3H3,(H,30,32,33)
InChIKeyFRTUFPNYIASLNC-UHFFFAOYSA-N
XLogP4.35
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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 76
CID 121249854
US11098041, Example 166
CID 121264914
US11098041, Example 45
CID 121249817
US11098041, Example 47
CID 121249921
3-[(2,4-difluorophenyl)-hydroxymethyl]-6-(imidazo[1,2-a]pyridin-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 44546884
3-tert-butyl-N-[[4-(2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]pyridin-2-yl]-3H-imidazo[4,5-b]pyridin-7-yl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121250018
1-[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]ethane-1,2-diol
CID 121261514
5-tert-butyl-N-[[2-fluoro-4-[2-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 138525755
5-tert-butyl-N-[[4-[(Z)-1-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-4-(methylideneamino)-1H-imidazol-5-yl]prop-1-enyl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 139356562
5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane
CID 145061612

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one (CID 147556466) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one is CC(C)(C)c1nc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(C(O)CO)cn5)[nH]c34)cc2F)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one?
The InChIKey is FRTUFPNYIASLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4/c1-28(2,3)27-34-25(35-39-27)21(37)9-7-15-4-5-16(12-19(15)29)18-10-11-30-26-23(18)32-24(33-26)20-8-6-17(13-31-20)22(38)14-36/h4-6,8,10-13,22,36,38H,7,9,14H2,1-3H3,(H,30,32,33).
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one has a molecular weight of 530.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[4-[2-[5-(1,2-dihydroxyethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]propan-1-one is sourced from PubChem (CID 147556466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).