2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine

C30H31ClFN9O2 — CID 167003008

IUPAC2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
SMILESCc1nc(-c2cc3nc(CN4CCC(Oc5nc(Cc6ccc(Cl)cc6)ncc5F)CC4)n(C[C@@H]4CCO4)c3cn2)n[nH]1
InChIInChI=1S/C30H31ClFN9O2/c1-18-35-29(39-38-18)25-13-24-26(15-33-25)41(16-22-8-11-42-22)28(36-24)17-40-9-6-21(7-10-40)43-30-23(32)14-34-27(37-30)12-19-2-4-20(31)5-3-19/h2-5,13-15,21-22H,6-12,16-17H2,1H3,(H,35,38,39)/t22-/m0/s1
InChIKeyFMYBZINLBLEHRQ-QFIPXVFZSA-N
MW604.09 g/mol
LogP4.53
Rot. Bonds9

About 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine

2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine (PubChem CID 167003008) has the molecular formula C30H31ClFN9O2 and a molecular weight of 604.09 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
PubChem CID167003008
Molecular FormulaC30H31ClFN9O2
Molecular Weight604.09 g/mol
Exact Mass603.23
IUPAC Name2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
SMILESCc1nc(-c2cc3nc(CN4CCC(Oc5nc(Cc6ccc(Cl)cc6)ncc5F)CC4)n(C[C@@H]4CCO4)c3cn2)n[nH]1
InChIInChI=1S/C30H31ClFN9O2/c1-18-35-29(39-38-18)25-13-24-26(15-33-25)41(16-22-8-11-42-22)28(36-24)17-40-9-6-21(7-10-40)43-30-23(32)14-34-27(37-30)12-19-2-4-20(31)5-3-19/h2-5,13-15,21-22H,6-12,16-17H2,1H3,(H,35,38,39)/t22-/m0/s1
InChIKeyFMYBZINLBLEHRQ-QFIPXVFZSA-N
XLogP4.53
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.09
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine with MolForge

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Related Compounds

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-[[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
2-[(4-chloro-2,6-difluorophenyl)methoxy]-7-[[6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 175953060
2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxycyclohexyl]methyl]-N'-hydroxy-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboximidamide
CID 171048713
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
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-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
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]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 167003034
3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide
CID 169090496
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-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 169090808
2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-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 177260144

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?
The IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine (CID 167003008) is 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine is Cc1nc(-c2cc3nc(CN4CCC(Oc5nc(Cc6ccc(Cl)cc6)ncc5F)CC4)n(C[C@@H]4CCO4)c3cn2)n[nH]1.
What is the InChIKey of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?
The InChIKey is FMYBZINLBLEHRQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31ClFN9O2/c1-18-35-29(39-38-18)25-13-24-26(15-33-25)41(16-22-8-11-42-22)28(36-24)17-40-9-6-21(7-10-40)43-30-23(32)14-34-27(37-30)12-19-2-4-20(31)5-3-19/h2-5,13-15,21-22H,6-12,16-17H2,1H3,(H,35,38,39)/t22-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?
2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine has a molecular weight of 604.09 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-chlorophenyl)methyl]-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 167003008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).