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

C21H21N7O2 — CID 71526564

IUPAC2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1ccc(C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C21H21N7O2/c1-14-3-6-18(20(26-14)28-24-9-10-25-28)21(29)27-13-17(5-4-15(27)2)30-19-11-16(12-22)7-8-23-19/h3,6-11,15,17H,4-5,13H2,1-2H3/t15-,17-/m1/s1
InChIKeyIGIOTWBTMLCZOK-NVXWUHKLSA-N
MW403.45 g/mol
LogP2.31
Rot. Bonds4

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

2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 71526564) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID71526564
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1ccc(C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C21H21N7O2/c1-14-3-6-18(20(26-14)28-24-9-10-25-28)21(29)27-13-17(5-4-15(27)2)30-19-11-16(12-22)7-8-23-19/h3,6-11,15,17H,4-5,13H2,1-2H3/t15-,17-/m1/s1
InChIKeyIGIOTWBTMLCZOK-NVXWUHKLSA-N
XLogP2.31
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.31
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-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 71526564) is 2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1ccc(C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)c(-n2nccn2)n1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is IGIOTWBTMLCZOK-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-14-3-6-18(20(26-14)28-24-9-10-25-28)21(29)27-13-17(5-4-15(27)2)30-19-11-16(12-22)7-8-23-19/h3,6-11,15,17H,4-5,13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 403.45 g/mol, XLogP of 2.31, 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-[6-methyl-2-(triazol-2-yl)pyridine-3-carbonyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 71526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).