[2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate

C32H36FN4O5P — CID 176862500

IUPAC[2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
SMILESCP(C)(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(OC=O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C32H36FN4O5P/c1-43(2,39)26-8-6-23(27(33)17-26)20-41-32-5-3-4-28(35-32)22-10-13-36(14-11-22)19-31-34-29-9-7-24(42-21-38)16-30(29)37(31)18-25-12-15-40-25/h3-9,16-17,21-22,25H,10-15,18-20H2,1-2H3/t25-/m0/s1
InChIKeySLEKGLFTEUURAM-VWLOTQADSA-N
MW606.64 g/mol
LogP5.10
Rot. Bonds11

About [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate

[2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate (PubChem CID 176862500) has the molecular formula C32H36FN4O5P and a molecular weight of 606.64 g/mol. Its IUPAC name is [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate.

Molecular Properties

Compound Name[2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
PubChem CID176862500
Molecular FormulaC32H36FN4O5P
Molecular Weight606.64 g/mol
Exact Mass606.24
IUPAC Name[2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
SMILESCP(C)(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(OC=O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C32H36FN4O5P/c1-43(2,39)26-8-6-23(27(33)17-26)20-41-32-5-3-4-28(35-32)22-10-13-36(14-11-22)19-31-34-29-9-7-24(42-21-38)16-30(29)37(31)18-25-12-15-40-25/h3-9,16-17,21-22,25H,10-15,18-20H2,1-2H3/t25-/m0/s1
InChIKeySLEKGLFTEUURAM-VWLOTQADSA-N
XLogP5.10
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate with MolForge

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Related Compounds

[2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 176862508
2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611146
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167016334
methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 163253294
4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 168757436
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175451154
methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167273801
[2-[[4-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 171470589
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
[2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate
CID 171424393
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanesulfonamide
CID 170428077

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
The IUPAC name of [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate (CID 176862500) is [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate.
What is the SMILES notation for [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
The canonical SMILES for [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate is CP(C)(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(OC=O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
The InChIKey is SLEKGLFTEUURAM-VWLOTQADSA-N. The full InChI is InChI=1S/C32H36FN4O5P/c1-43(2,39)26-8-6-23(27(33)17-26)20-41-32-5-3-4-28(35-32)22-10-13-36(14-11-22)19-31-34-29-9-7-24(42-21-38)16-30(29)37(31)18-25-12-15-40-25/h3-9,16-17,21-22,25H,10-15,18-20H2,1-2H3/t25-/m0/s1.
What are the key properties of [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?
[2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate has a molecular weight of 606.64 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate is sourced from PubChem (CID 176862500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).