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

C30H30FN7O2 — CID 158026329

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
SMILESCC(C)(C)c1nc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(N6CCCC6)cn5)[nH]c34)cc2F)no1
InChIInChI=1S/C30H30FN7O2/c1-30(2,3)29-36-27(37-40-29)24(39)11-8-18-6-7-19(16-22(18)31)21-12-13-32-28-25(21)34-26(35-28)23-10-9-20(17-33-23)38-14-4-5-15-38/h6-7,9-10,12-13,16-17H,4-5,8,11,14-15H2,1-3H3,(H,32,34,35)
InChIKeyWXCVWKXTVBWWGE-UHFFFAOYSA-N
MW539.62 g/mol
LogP5.92
Rot. Bonds7

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one (PubChem CID 158026329) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
PubChem CID158026329
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
SMILESCC(C)(C)c1nc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(N6CCCC6)cn5)[nH]c34)cc2F)no1
InChIInChI=1S/C30H30FN7O2/c1-30(2,3)29-36-27(37-40-29)24(39)11-8-18-6-7-19(16-22(18)31)21-12-13-32-28-25(21)34-26(35-28)23-10-9-20(17-33-23)38-14-4-5-15-38/h6-7,9-10,12-13,16-17H,4-5,8,11,14-15H2,1-3H3,(H,32,34,35)
InChIKeyWXCVWKXTVBWWGE-UHFFFAOYSA-N
XLogP5.92
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

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
US11098041, Example 165
CID 121249989
US11098041, Example 116
CID 121249996
US11098041, Example 187
CID 121250008
3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 71461260
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-1-methyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]imidazole-2-carboxamide
CID 76313781
N-[4-fluoro-3-[6-(5-methyl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76317857
N-[3-[6-(3-acetylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76321575
US11098041, Example 168
CID 121249903
US11098041, Example 28
CID 121249953
US11071730, Example 160
CID 146640060
3-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 71452297

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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one (CID 158026329) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one is CC(C)(C)c1nc(C(=O)CCc2ccc(-c3ccnc4nc(-c5ccc(N6CCCC6)cn5)[nH]c34)cc2F)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one?
The InChIKey is WXCVWKXTVBWWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-30(2,3)29-36-27(37-40-29)24(39)11-8-18-6-7-19(16-22(18)31)21-12-13-32-28-25(21)34-26(35-28)23-10-9-20(17-33-23)38-14-4-5-15-38/h6-7,9-10,12-13,16-17H,4-5,8,11,14-15H2,1-3H3,(H,32,34,35).
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one has a molecular weight of 539.62 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 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-pyrrolidin-1-yl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one is sourced from PubChem (CID 158026329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).