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

C21H19ClN6O2 — CID 74221992

IUPAC3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2nccc(C#N)c2Cl)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H19ClN6O2/c1-14-6-7-16(30-20-19(22)15(12-23)8-9-24-20)13-27(14)21(29)17-4-2-3-5-18(17)28-25-10-11-26-28/h2-5,8-11,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1
InChIKeyGJEWVUFFPHPBTK-GDBMZVCRSA-N
MW422.88 g/mol
LogP3.26
Rot. Bonds4

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

3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74221992) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74221992
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2nccc(C#N)c2Cl)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H19ClN6O2/c1-14-6-7-16(30-20-19(22)15(12-23)8-9-24-20)13-27(14)21(29)17-4-2-3-5-18(17)28-25-10-11-26-28/h2-5,8-11,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1
InChIKeyGJEWVUFFPHPBTK-GDBMZVCRSA-N
XLogP3.26
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74221992) is 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Oc2nccc(C#N)c2Cl)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is GJEWVUFFPHPBTK-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-14-6-7-16(30-20-19(22)15(12-23)8-9-24-20)13-27(14)21(29)17-4-2-3-5-18(17)28-25-10-11-26-28/h2-5,8-11,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1.
What are the key properties of 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 422.88 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74221992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).