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

C27H30FN5O2 — CID 175368075

IUPAC3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESC[C@@H](c1nccn1C[C@@H]1CCO1)N1CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C27H30FN5O2/c1-19(27-30-10-13-33(27)17-23-9-14-34-23)32-11-7-21(8-12-32)25-3-2-4-26(31-25)35-18-22-6-5-20(16-29)15-24(22)28/h2-6,10,13,15,19,21,23H,7-9,11-12,14,17-18H2,1H3/t19-,23-/m0/s1
InChIKeySFNSTNHTVDUQGM-CVDCTZTESA-N
MW475.57 g/mol
LogP4.60
Rot. Bonds8

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

3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 175368075) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID175368075
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESC[C@@H](c1nccn1C[C@@H]1CCO1)N1CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C27H30FN5O2/c1-19(27-30-10-13-33(27)17-23-9-14-34-23)32-11-7-21(8-12-32)25-3-2-4-26(31-25)35-18-22-6-5-20(16-29)15-24(22)28/h2-6,10,13,15,19,21,23H,7-9,11-12,14,17-18H2,1H3/t19-,23-/m0/s1
InChIKeySFNSTNHTVDUQGM-CVDCTZTESA-N
XLogP4.60
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile
CID 175368148
propan-2-yl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 169080750
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175368032
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
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-piperidin-1-id-4-yl-2-pyridinyl)oxymethyl]benzonitrile
CID 178135367
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]-1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-6-carboxylic acid
CID 166913322
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]-1-methylcyclohexyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]furo[2,3-d]imidazole-5-carboxylic acid
CID 167053420
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 175368075) is 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is C[C@@H](c1nccn1C[C@@H]1CCO1)N1CCC(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is SFNSTNHTVDUQGM-CVDCTZTESA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-19(27-30-10-13-33(27)17-23-9-14-34-23)32-11-7-21(8-12-32)25-3-2-4-26(31-25)35-18-22-6-5-20(16-29)15-24(22)28/h2-6,10,13,15,19,21,23H,7-9,11-12,14,17-18H2,1H3/t19-,23-/m0/s1.
What are the key properties of 3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[6-[1-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 475.57 g/mol, XLogP of 4.60, 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-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 175368075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).