2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile

C22H19N7O2 — CID 74222076

IUPAC2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2nccc(C#N)c2C#N)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H19N7O2/c1-15-6-7-17(31-21-19(13-24)16(12-23)8-9-25-21)14-28(15)22(30)18-4-2-3-5-20(18)29-26-10-11-27-29/h2-5,8-11,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
InChIKeyLDTIYHLHBPAKHZ-NVXWUHKLSA-N
MW413.44 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile

2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile (PubChem CID 74222076) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile
PubChem CID74222076
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2nccc(C#N)c2C#N)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H19N7O2/c1-15-6-7-17(31-21-19(13-24)16(12-23)8-9-25-21)14-28(15)22(30)18-4-2-3-5-20(18)29-26-10-11-27-29/h2-5,8-11,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
InChIKeyLDTIYHLHBPAKHZ-NVXWUHKLSA-N
XLogP2.48
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile (CID 74222076) is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile is C[C@@H]1CC[C@@H](Oc2nccc(C#N)c2C#N)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile?
The InChIKey is LDTIYHLHBPAKHZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-15-6-7-17(31-21-19(13-24)16(12-23)8-9-25-21)14-28(15)22(30)18-4-2-3-5-20(18)29-26-10-11-27-29/h2-5,8-11,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile?
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile has a molecular weight of 413.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3,4-dicarbonitrile is sourced from PubChem (CID 74222076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).