2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

C22H19N7O2 — CID 71526395

IUPAC2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(C#N)cc1-n1nccn1
InChIInChI=1S/C22H19N7O2/c1-15-2-4-18(31-21-11-17(13-24)6-7-25-21)14-28(15)22(30)19-5-3-16(12-23)10-20(19)29-26-8-9-27-29/h3,5-11,15,18H,2,4,14H2,1H3/t15-,18-/m1/s1
InChIKeyGNBFDMZUHITDET-CRAIPNDOSA-N
MW413.44 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 71526395) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID71526395
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(C#N)cc1-n1nccn1
InChIInChI=1S/C22H19N7O2/c1-15-2-4-18(31-21-11-17(13-24)6-7-25-21)14-28(15)22(30)19-5-3-16(12-23)10-20(19)29-26-8-9-27-29/h3,5-11,15,18H,2,4,14H2,1H3/t15-,18-/m1/s1
InChIKeyGNBFDMZUHITDET-CRAIPNDOSA-N
XLogP2.48
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (CID 71526395) is 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(C#N)cc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is GNBFDMZUHITDET-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-15-2-4-18(31-21-11-17(13-24)6-7-25-21)14-28(15)22(30)19-5-3-16(12-23)10-20(19)29-26-8-9-27-29/h3,5-11,15,18H,2,4,14H2,1H3/t15-,18-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 413.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[4-cyano-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 71526395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).