2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

C23H20FN5O2 — CID 71526649

IUPAC2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1
InChIInChI=1S/C23H20FN5O2/c1-15-3-5-18(31-21-11-16(13-25)7-10-26-21)14-29(15)23(30)20-12-17(24)4-6-19(20)22-27-8-2-9-28-22/h2,4,6-12,15,18H,3,5,14H2,1H3/t15-,18-/m1/s1
InChIKeyKJTXWAGVJWMGLM-CRAIPNDOSA-N
MW417.44 g/mol
LogP3.62
Rot. Bonds4

About 2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 71526649) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID71526649
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1
InChIInChI=1S/C23H20FN5O2/c1-15-3-5-18(31-21-11-16(13-25)7-10-26-21)14-29(15)23(30)20-12-17(24)4-6-19(20)22-27-8-2-9-28-22/h2,4,6-12,15,18H,3,5,14H2,1H3/t15-,18-/m1/s1
InChIKeyKJTXWAGVJWMGLM-CRAIPNDOSA-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-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (CID 71526649) is 2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(5-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)c1cc(F)ccc1-c1ncccn1.
What is the InChIKey of 2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is KJTXWAGVJWMGLM-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-15-3-5-18(31-21-11-16(13-25)7-10-26-21)14-29(15)23(30)20-12-17(24)4-6-19(20)22-27-8-2-9-28-22/h2,4,6-12,15,18H,3,5,14H2,1H3/t15-,18-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-1-(5-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-(5-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 71526649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).