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

C31H30ClF3N8O2 — CID 167002791

IUPAC2-[[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
SMILESFC(F)(F)c1nc(-c2cnc3c(c2)nc(CN2CCC(Oc4cccc(Cc5ccc(Cl)cc5)n4)CC2)n3CC2CCO2)n[nH]1
InChIInChI=1S/C31H30ClF3N8O2/c32-21-6-4-19(5-7-21)14-22-2-1-3-27(37-22)45-23-8-11-42(12-9-23)18-26-38-25-15-20(28-39-30(41-40-28)31(33,34)35)16-36-29(25)43(26)17-24-10-13-44-24/h1-7,15-16,23-24H,8-14,17-18H2,(H,39,40,41)
InChIKeyPPRUGNWMCXYYHT-UHFFFAOYSA-N
MW639.08 g/mol
LogP5.71
Rot. Bonds9

About 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

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 (PubChem CID 167002791) has the molecular formula C31H30ClF3N8O2 and a molecular weight of 639.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID167002791
Molecular FormulaC31H30ClF3N8O2
Molecular Weight639.08 g/mol
Exact Mass638.21
IUPAC Name2-[[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
SMILESFC(F)(F)c1nc(-c2cnc3c(c2)nc(CN2CCC(Oc4cccc(Cc5ccc(Cl)cc5)n4)CC2)n3CC2CCO2)n[nH]1
InChIInChI=1S/C31H30ClF3N8O2/c32-21-6-4-19(5-7-21)14-22-2-1-3-27(37-22)45-23-8-11-42(12-9-23)18-26-38-25-15-20(28-39-30(41-40-28)31(33,34)35)16-36-29(25)43(26)17-24-10-13-44-24/h1-7,15-16,23-24H,8-14,17-18H2,(H,39,40,41)
InChIKeyPPRUGNWMCXYYHT-UHFFFAOYSA-N
XLogP5.71
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167003601
3-(oxetan-2-ylmethyl)-2-[[4-[[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388798
2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-methyl-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine
CID 175953217
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 167010433
2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 176849346
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167003246
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
CID 171048661
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011150
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-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 169090553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1nc(-c2cnc3c(c2)nc(CN2CCC(Oc4cccc(Cc5ccc(Cl)cc5)n4)CC2)n3CC2CCO2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is PPRUGNWMCXYYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N8O2/c32-21-6-4-19(5-7-21)14-22-2-1-3-27(37-22)45-23-8-11-42(12-9-23)18-26-38-25-15-20(28-39-30(41-40-28)31(33,34)35)16-36-29(25)43(26)17-24-10-13-44-24/h1-7,15-16,23-24H,8-14,17-18H2,(H,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 639.08 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167002791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).