3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C29H29ClN8O4 — CID 167003078

IUPAC3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cnc3c(c2)nc(CN2CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC2)n3C[C@@H]2CCO2)no1
InChIInChI=1S/C29H29ClN8O4/c30-20-3-1-18(2-4-20)13-24-31-9-5-26(34-24)41-21-6-10-37(11-7-21)17-25-33-23-14-19(27-35-29(39)42-36-27)15-32-28(23)38(25)16-22-8-12-40-22/h1-5,9,14-15,21-22H,6-8,10-13,16-17H2,(H,35,36,39)/t22-/m0/s1
InChIKeyWZEHYOQELGZXPB-QFIPXVFZSA-N
MW589.06 g/mol
LogP3.64
Rot. Bonds9

About 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167003078) has the molecular formula C29H29ClN8O4 and a molecular weight of 589.06 g/mol. Its IUPAC name is 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID167003078
Molecular FormulaC29H29ClN8O4
Molecular Weight589.06 g/mol
Exact Mass588.20
IUPAC Name3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cnc3c(c2)nc(CN2CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC2)n3C[C@@H]2CCO2)no1
InChIInChI=1S/C29H29ClN8O4/c30-20-3-1-18(2-4-20)13-24-31-9-5-26(34-24)41-21-6-10-37(11-7-21)17-25-33-23-14-19(27-35-29(39)42-36-27)15-32-28(23)38(25)16-22-8-12-40-22/h1-5,9,14-15,21-22H,6-8,10-13,16-17H2,(H,35,36,39)/t22-/m0/s1
InChIKeyWZEHYOQELGZXPB-QFIPXVFZSA-N
XLogP3.64
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 167003034
2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 167003545
2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxamide
CID 167388657
3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 174217503
2-[[4-[[6-[(4-chlorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 167002791
2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide
CID 169090355
tert-butyl N-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate
CID 167003550
3-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 167003066
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole
CID 167003225
N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
CID 167002804
tert-butyl N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]carbamate
CID 167003536
2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole
CID 171048702

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 167003078) is 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cnc3c(c2)nc(CN2CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC2)n3C[C@@H]2CCO2)no1.
What is the InChIKey of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WZEHYOQELGZXPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29ClN8O4/c30-20-3-1-18(2-4-20)13-24-31-9-5-26(34-24)41-21-6-10-37(11-7-21)17-25-33-23-14-19(27-35-29(39)42-36-27)15-32-28(23)38(25)16-22-8-12-40-22/h1-5,9,14-15,21-22H,6-8,10-13,16-17H2,(H,35,36,39)/t22-/m0/s1.
What are the key properties of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 589.06 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167003078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).