2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C22H21FN6O2 — CID 74222322

IUPAC2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(F)c2-n2nccn2)C1
InChIInChI=1S/C22H21FN6O2/c1-14-6-7-17(31-21-15(2)16(12-24)8-9-25-21)13-28(14)22(30)18-4-3-5-19(23)20(18)29-26-10-11-27-29/h3-5,8-11,14,17H,6-7,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyNVFLDPIJWMCIKG-RHSMWYFYSA-N
MW420.45 g/mol
LogP3.05
Rot. Bonds4

About 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222322) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222322
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(F)c2-n2nccn2)C1
InChIInChI=1S/C22H21FN6O2/c1-14-6-7-17(31-21-15(2)16(12-24)8-9-25-21)13-28(14)22(30)18-4-3-5-19(23)20(18)29-26-10-11-27-29/h3-5,8-11,14,17H,6-7,13H2,1-2H3/t14-,17-/m1/s1
InChIKeyNVFLDPIJWMCIKG-RHSMWYFYSA-N
XLogP3.05
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile with MolForge

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Related Compounds

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25127493
[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 45259003
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 58488153
methyl 4-cyano-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 73673014
US9546152, example 1
CID 74222158
[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291877
[(2S,3R)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71527606
[(2R,5R)-5-[(4-ethyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736952
[(2R,5R)-5-[(4-ethynyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736953

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222322) is 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(F)c2-n2nccn2)C1.
What is the InChIKey of 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is NVFLDPIJWMCIKG-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-14-6-7-17(31-21-15(2)16(12-24)8-9-25-21)13-28(14)22(30)18-4-3-5-19(23)20(18)29-26-10-11-27-29/h3-5,8-11,14,17H,6-7,13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 420.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[3-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).