2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

C21H21N7O2S — CID 118183270

IUPAC2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](Sc3cc(C#N)ccn3)CC[C@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C21H21N7O2S/c1-14-3-4-16(31-19-11-15(12-22)7-8-23-19)13-27(14)21(29)17-5-6-18(30-2)26-20(17)28-24-9-10-25-28/h5-11,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyBJFVKXHRNWFXOO-GDBMZVCRSA-N
MW435.51 g/mol
LogP2.72
Rot. Bonds5

About 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118183270) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118183270
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](Sc3cc(C#N)ccn3)CC[C@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C21H21N7O2S/c1-14-3-4-16(31-19-11-15(12-22)7-8-23-19)13-27(14)21(29)17-5-6-18(30-2)26-20(17)28-24-9-10-25-28/h5-11,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyBJFVKXHRNWFXOO-GDBMZVCRSA-N
XLogP2.72
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118183270) is 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is COc1ccc(C(=O)N2C[C@H](Sc3cc(C#N)ccn3)CC[C@H]2C)c(-n2nccn2)n1.
What is the InChIKey of 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is BJFVKXHRNWFXOO-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-14-3-4-16(31-19-11-15(12-22)7-8-23-19)13-27(14)21(29)17-5-6-18(30-2)26-20(17)28-24-9-10-25-28/h5-11,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 435.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[6-methoxy-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118183270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).