4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C30H29BrFN5O2 — CID 168757436

IUPAC4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(Br)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C30H29BrFN5O2/c31-23-6-7-27-28(15-23)37(17-24-10-13-38-24)29(34-27)18-36-11-8-21(9-12-36)26-2-1-3-30(35-26)39-19-22-5-4-20(16-33)14-25(22)32/h1-7,14-15,21,24H,8-13,17-19H2/t24-/m0/s1
InChIKeyLCDKBKUDHYIELA-DEOSSOPVSA-N
MW590.50 g/mol
LogP5.95
Rot. Bonds8

About 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 168757436) has the molecular formula C30H29BrFN5O2 and a molecular weight of 590.50 g/mol. Its IUPAC name is 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID168757436
Molecular FormulaC30H29BrFN5O2
Molecular Weight590.50 g/mol
Exact Mass589.15
IUPAC Name4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(Br)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C30H29BrFN5O2/c31-23-6-7-27-28(15-23)37(17-24-10-13-38-24)29(34-27)18-36-11-8-21(9-12-36)26-2-1-3-30(35-26)39-19-22-5-4-20(16-33)14-25(22)32/h1-7,14-15,21,24H,8-13,17-19H2/t24-/m0/s1
InChIKeyLCDKBKUDHYIELA-DEOSSOPVSA-N
XLogP5.95
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
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-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
CID 169090513
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 134611095
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 162517525
3-[2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,5-dihydro-1,2,4-oxadiazol-5-ol
CID 174108913
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866551
ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 162517543
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587673
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-cycloprop-2-yn-1-yl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866553
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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 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) is 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(Br)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is LCDKBKUDHYIELA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29BrFN5O2/c31-23-6-7-27-28(15-23)37(17-24-10-13-38-24)29(34-27)18-36-11-8-21(9-12-36)26-2-1-3-30(35-26)39-19-22-5-4-20(16-33)14-25(22)32/h1-7,14-15,21,24H,8-13,17-19H2/t24-/m0/s1.
What are the key properties of 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 590.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[[6-bromo-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 168757436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).