2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride

C42H43ClN12O5 — CID 159652058

IUPAC2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1.C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.Cl.O=C(O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6O2.C12H15N3O.C9H7N3O2.ClH/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27;1-9-2-3-11(8-15-9)16-12-6-10(7-13)4-5-14-12;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;/h2-5,8-12,15,17H,6-7,14H2,1H3;4-6,9,11,15H,2-3,8H2,1H3;1-6H,(H,13,14);1H/t15-,17-;9-,11-;;/m11../s1
InChIKeyQTRPACJCIWGUGN-ZIKBNOCISA-N
MW831.34 g/mol
LogP5.47
Rot. Bonds8

About 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride

2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride (PubChem CID 159652058) has the molecular formula C42H43ClN12O5 and a molecular weight of 831.34 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride
PubChem CID159652058
Molecular FormulaC42H43ClN12O5
Molecular Weight831.34 g/mol
Exact Mass830.32
IUPAC Name2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1.C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.Cl.O=C(O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20N6O2.C12H15N3O.C9H7N3O2.ClH/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27;1-9-2-3-11(8-15-9)16-12-6-10(7-13)4-5-14-12;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;/h2-5,8-12,15,17H,6-7,14H2,1H3;4-6,9,11,15H,2-3,8H2,1H3;1-6H,(H,13,14);1H/t15-,17-;9-,11-;;/m11../s1
InChIKeyQTRPACJCIWGUGN-ZIKBNOCISA-N
XLogP5.47
TPSA222.88 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.34
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride with MolForge

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Related Compounds

US9546152, example 1
CID 74222158
2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]oxy}pyridine-4-carbonitrile
CID 71543409
US9546152, example 93
CID 74222075
US9546152, example 94
CID 74222076
US10214535, Example 7
CID 121380353
US10214535, Example 15
CID 121380355
US10214535, Example 3
CID 121380361
[(3R)-3-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 144697975
[2-[4-[[(2S,5R)-5-[4-(2,2-difluoroethoxy)pyridin-2-yl]oxy-1-[2-(triazol-2-yl)benzoyl]piperidin-2-yl]methoxy]triazol-2-yl]phenyl]-[(2S,5R)-2-(hydroxymethyl)-5-(4-methylpyridin-2-yl)oxypiperidin-1-yl]methanone
CID 145092593
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate;carbanide;N-ethyl-3-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-2-(triazol-2-yl)benzamide;N-ethyl-3-fluoro-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide;methane;5-(trifluoromethyl)-1H-pyridin-2-one
CID 159843234
4-Methyl-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]oxy}pyridine-3-carbonitrile
CID 76286884
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid
CID 76900606

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride?
The IUPAC name of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride (CID 159652058) is 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride?
The canonical SMILES for 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1.C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.Cl.O=C(O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride?
The InChIKey is QTRPACJCIWGUGN-ZIKBNOCISA-N. The full InChI is InChI=1S/C21H20N6O2.C12H15N3O.C9H7N3O2.ClH/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27;1-9-2-3-11(8-15-9)16-12-6-10(7-13)4-5-14-12;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;/h2-5,8-12,15,17H,6-7,14H2,1H3;4-6,9,11,15H,2-3,8H2,1H3;1-6H,(H,13,14);1H/t15-,17-;9-,11-;;/m11../s1.
What are the key properties of 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride?
2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride has a molecular weight of 831.34 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(triazol-2-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 159652058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).