2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

C23H20FN5O2 — CID 71526569

IUPAC2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C23H20FN5O2/c1-15-6-7-17(31-20-12-16(13-25)8-11-26-20)14-29(15)23(30)18-4-2-5-19(24)21(18)22-27-9-3-10-28-22/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
InChIKeyLVTXYUFASHOVGN-NVXWUHKLSA-N
MW417.44 g/mol
LogP3.62
Rot. Bonds4

About 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 71526569) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID71526569
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C23H20FN5O2/c1-15-6-7-17(31-20-12-16(13-25)8-11-26-20)14-29(15)23(30)18-4-2-5-19(24)21(18)22-27-9-3-10-28-22/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
InChIKeyLVTXYUFASHOVGN-NVXWUHKLSA-N
XLogP3.62
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (CID 71526569) is 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cccc(F)c1-c1ncccn1.
What is the InChIKey of 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is LVTXYUFASHOVGN-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-15-6-7-17(31-20-12-16(13-25)8-11-26-20)14-29(15)23(30)18-4-2-5-19(24)21(18)22-27-9-3-10-28-22/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 417.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 71526569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).