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

C23H24N6O3 — CID 121380355

IUPAC2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCC(C)(O)[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H24N6O3/c1-23(2,31)20-8-7-17(32-21-13-16(14-24)9-10-25-21)15-28(20)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-13,17,20,31H,7-8,15H2,1-2H3/t17-,20+/m1/s1
InChIKeyDVIPDIYFIQEKRB-XLIONFOSSA-N
MW432.48 g/mol
LogP2.36
Rot. Bonds5

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

2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 121380355) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID121380355
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCC(C)(O)[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H24N6O3/c1-23(2,31)20-8-7-17(32-21-13-16(14-24)9-10-25-21)15-28(20)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-13,17,20,31H,7-8,15H2,1-2H3/t17-,20+/m1/s1
InChIKeyDVIPDIYFIQEKRB-XLIONFOSSA-N
XLogP2.36
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.36
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-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 121380355) is 2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is CC(C)(O)[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is DVIPDIYFIQEKRB-XLIONFOSSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-23(2,31)20-8-7-17(32-21-13-16(14-24)9-10-25-21)15-28(20)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-13,17,20,31H,7-8,15H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of 2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6S)-6-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 2.36, 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-(2-hydroxypropan-2-yl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 121380355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).