methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate

C25H22FN5O4 — CID 90110929

IUPACmethyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1OC1CCC(C)N(C(=O)c2cccc(F)c2-c2ncccn2)C1
InChIInChI=1S/C25H22FN5O4/c1-15-7-8-17(35-23-20(25(33)34-2)16(13-27)9-12-30-23)14-31(15)24(32)18-5-3-6-19(26)21(18)22-28-10-4-11-29-22/h3-6,9-12,15,17H,7-8,14H2,1-2H3
InChIKeyRIKZSZJKZSLKSP-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.41
Rot. Bonds5

About methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate

methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate (PubChem CID 90110929) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
PubChem CID90110929
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Namemethyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1OC1CCC(C)N(C(=O)c2cccc(F)c2-c2ncccn2)C1
InChIInChI=1S/C25H22FN5O4/c1-15-7-8-17(35-23-20(25(33)34-2)16(13-27)9-12-30-23)14-31(15)24(32)18-5-3-6-19(26)21(18)22-28-10-4-11-29-22/h3-6,9-12,15,17H,7-8,14H2,1-2H3
InChIKeyRIKZSZJKZSLKSP-UHFFFAOYSA-N
XLogP3.41
TPSA118.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate (CID 90110929) is methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate is COC(=O)c1c(C#N)ccnc1OC1CCC(C)N(C(=O)c2cccc(F)c2-c2ncccn2)C1.
What is the InChIKey of methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
The InChIKey is RIKZSZJKZSLKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-15-7-8-17(35-23-20(25(33)34-2)16(13-27)9-12-30-23)14-31(15)24(32)18-5-3-6-19(26)21(18)22-28-10-4-11-29-22/h3-6,9-12,15,17H,7-8,14H2,1-2H3.
What are the key properties of methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate?
methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 90110929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).