2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

C21H20N6O3 — CID 121380361

IUPAC2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIInChI=1S/C21H20N6O3/c22-12-15-7-8-23-20(11-15)30-17-6-5-16(14-28)26(13-17)21(29)18-3-1-2-4-19(18)27-24-9-10-25-27/h1-4,7-11,16-17,28H,5-6,13-14H2/t16-,17+/m0/s1
InChIKeyDLXDZTQMZFOGJV-DLBZAZTESA-N
MW404.43 g/mol
LogP1.58
Rot. Bonds5

About 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 121380361) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID121380361
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIInChI=1S/C21H20N6O3/c22-12-15-7-8-23-20(11-15)30-17-6-5-16(14-28)26(13-17)21(29)18-3-1-2-4-19(18)27-24-9-10-25-27/h1-4,7-11,16-17,28H,5-6,13-14H2/t16-,17+/m0/s1
InChIKeyDLXDZTQMZFOGJV-DLBZAZTESA-N
XLogP1.58
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 121380361) is 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is N#Cc1ccnc(O[C@@H]2CC[C@@H](CO)N(C(=O)c3ccccc3-n3nccn3)C2)c1.
What is the InChIKey of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is DLXDZTQMZFOGJV-DLBZAZTESA-N. The full InChI is InChI=1S/C21H20N6O3/c22-12-15-7-8-23-20(11-15)30-17-6-5-16(14-28)26(13-17)21(29)18-3-1-2-4-19(18)27-24-9-10-25-27/h1-4,7-11,16-17,28H,5-6,13-14H2/t16-,17+/m0/s1.
What are the key properties of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 121380361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).