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

C22H22N6O3 — CID 121380353

IUPAC2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](CO)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H22N6O3/c1-15-16(12-23)8-9-24-21(15)31-18-7-6-17(14-29)27(13-18)22(30)19-4-2-3-5-20(19)28-25-10-11-26-28/h2-5,8-11,17-18,29H,6-7,13-14H2,1H3/t17-,18+/m0/s1
InChIKeyJGJFXRONKJYJAL-ZWKOTPCHSA-N
MW418.46 g/mol
LogP1.89
Rot. Bonds5

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

2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 121380353) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID121380353
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](CO)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H22N6O3/c1-15-16(12-23)8-9-24-21(15)31-18-7-6-17(14-29)27(13-18)22(30)19-4-2-3-5-20(19)28-25-10-11-26-28/h2-5,8-11,17-18,29H,6-7,13-14H2,1H3/t17-,18+/m0/s1
InChIKeyJGJFXRONKJYJAL-ZWKOTPCHSA-N
XLogP1.89
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.89
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]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 121380353) is 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](CO)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is JGJFXRONKJYJAL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-15-16(12-23)8-9-24-21(15)31-18-7-6-17(14-29)27(13-18)22(30)19-4-2-3-5-20(19)28-25-10-11-26-28/h2-5,8-11,17-18,29H,6-7,13-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of 2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 1.89, 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]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 121380353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).