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

C33H36FN7O2 — CID 147237274

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CCC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C33H36FN7O2/c1-33(2,3)32-38-30(39-43-32)27(42)12-11-22-9-10-24(19-26(22)34)25-13-14-35-31-28(25)36-29(37-31)23-7-5-21(6-8-23)20-41-17-15-40(4)16-18-41/h5-10,13-14,19H,11-12,15-18,20H2,1-4H3,(H,35,36,37)
InChIKeyCKBJIOKDELVGMJ-UHFFFAOYSA-N
MW581.70 g/mol
LogP5.67
Rot. Bonds8

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one (PubChem CID 147237274) has the molecular formula C33H36FN7O2 and a molecular weight of 581.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
PubChem CID147237274
Molecular FormulaC33H36FN7O2
Molecular Weight581.70 g/mol
Exact Mass581.29
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CCC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C33H36FN7O2/c1-33(2,3)32-38-30(39-43-32)27(42)12-11-22-9-10-24(19-26(22)34)25-13-14-35-31-28(25)36-29(37-31)23-7-5-21(6-8-23)20-41-17-15-40(4)16-18-41/h5-10,13-14,19H,11-12,15-18,20H2,1-4H3,(H,35,36,37)
InChIKeyCKBJIOKDELVGMJ-UHFFFAOYSA-N
XLogP5.67
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11098041, Example 116
CID 121249996
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 28
CID 121249953
US11098041, Example 15
CID 121249963
6-[3-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperazin-1-yl]hexan-3-one
CID 155566803
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
3-[(1S,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 71462982
(2S)-N-[(4-fluorophenyl)methyl]-4-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanamide
CID 76316949
N-[3-[4-[4-(4-fluorophenyl)-2-phenyl-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propanamide
CID 137649110
4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
CID 86293204
US11098041, Example 83
CID 121249686

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one (CID 147237274) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one is CN1CCN(Cc2ccc(-c3nc4nccc(-c5ccc(CCC(=O)c6noc(C(C)(C)C)n6)c(F)c5)c4[nH]3)cc2)CC1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one?
The InChIKey is CKBJIOKDELVGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O2/c1-33(2,3)32-38-30(39-43-32)27(42)12-11-22-9-10-24(19-26(22)34)25-13-14-35-31-28(25)36-29(37-31)23-7-5-21(6-8-23)20-41-17-15-40(4)16-18-41/h5-10,13-14,19H,11-12,15-18,20H2,1-4H3,(H,35,36,37).
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one has a molecular weight of 581.70 g/mol, XLogP of 5.67, 8 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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one is sourced from PubChem (CID 147237274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).