3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile

C30H30FN5O2 — CID 175799448

IUPAC3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccccc5n4CC4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C30H30FN5O2/c31-25-16-21(17-32)8-9-23(25)20-38-30-7-3-5-26(34-30)22-10-13-35(14-11-22)19-29-33-27-4-1-2-6-28(27)36(29)18-24-12-15-37-24/h1-9,16,22,24H,10-15,18-20H2
InChIKeyRXAKENPDZKMGOT-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.19
Rot. Bonds8

About 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 175799448) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID175799448
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC Name3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccccc5n4CC4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C30H30FN5O2/c31-25-16-21(17-32)8-9-23(25)20-38-30-7-3-5-26(34-30)22-10-13-35(14-11-22)19-29-33-27-4-1-2-6-28(27)36(29)18-24-12-15-37-24/h1-9,16,22,24H,10-15,18-20H2
InChIKeyRXAKENPDZKMGOT-UHFFFAOYSA-N
XLogP5.19
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-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
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-[(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
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylate
CID 163370782
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164787168
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 175799448) is 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccccc5n4CC4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is RXAKENPDZKMGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c31-25-16-21(17-32)8-9-23(25)20-38-30-7-3-5-26(34-30)22-10-13-35(14-11-22)19-29-33-27-4-1-2-6-28(27)36(29)18-24-12-15-37-24/h1-9,16,22,24H,10-15,18-20H2.
What are the key properties of 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 511.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 175799448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).