3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile

C26H28FN5O3 — CID 175486006

IUPAC3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc(OC3CCN(Cc4nccn4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C26H28FN5O3/c27-23-14-19(15-28)4-5-24(23)34-18-20-2-1-3-26(30-20)35-21-6-10-31(11-7-21)17-25-29-9-12-32(25)16-22-8-13-33-22/h1-5,9,12,14,21-22H,6-8,10-11,13,16-18H2/t22-/m0/s1
InChIKeyLJWNBJWRNHFCNL-QFIPXVFZSA-N
MW477.54 g/mol
LogP3.70
Rot. Bonds9

About 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile

3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile (PubChem CID 175486006) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
PubChem CID175486006
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc(OC3CCN(Cc4nccn4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C26H28FN5O3/c27-23-14-19(15-28)4-5-24(23)34-18-20-2-1-3-26(30-20)35-21-6-10-31(11-7-21)17-25-29-9-12-32(25)16-22-8-13-33-22/h1-5,9,12,14,21-22H,6-8,10-11,13,16-18H2/t22-/m0/s1
InChIKeyLJWNBJWRNHFCNL-QFIPXVFZSA-N
XLogP3.70
TPSA85.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile
CID 175522699
2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid
CID 167494336
(E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 170938248
2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167494327
methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522716
2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601581
2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 170938463
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170938627
methyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167494429
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 170938437
methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate
CID 170938565
2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid
CID 170938656

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile (CID 175486006) is 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile is N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nccn4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile?
The InChIKey is LJWNBJWRNHFCNL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28FN5O3/c27-23-14-19(15-28)4-5-24(23)34-18-20-2-1-3-26(30-20)35-21-6-10-31(11-7-21)17-25-29-9-12-32(25)16-22-8-13-33-22/h1-5,9,12,14,21-22H,6-8,10-11,13,16-18H2/t22-/m0/s1.
What are the key properties of 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile?
3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile has a molecular weight of 477.54 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-[1-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-4-yl]oxy-2-pyridinyl]methoxy]benzonitrile is sourced from PubChem (CID 175486006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).