2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C23H21FN4O2S — CID 74222405

IUPAC2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cccc2-c2cscn2)C1
InChIInChI=1S/C23H21FN4O2S/c1-14-6-7-17(30-22-15(2)16(10-25)8-9-26-22)11-28(14)23(29)21-18(4-3-5-19(21)24)20-12-31-13-27-20/h3-5,8-9,12-14,17H,6-7,11H2,1-2H3/t14-,17-/m1/s1
InChIKeyFVCYMLUEJSZXEI-RHSMWYFYSA-N
MW436.51 g/mol
LogP4.60
Rot. Bonds4

About 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222405) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222405
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cccc2-c2cscn2)C1
InChIInChI=1S/C23H21FN4O2S/c1-14-6-7-17(30-22-15(2)16(10-25)8-9-26-22)11-28(14)23(29)21-18(4-3-5-19(21)24)20-12-31-13-27-20/h3-5,8-9,12-14,17H,6-7,11H2,1-2H3/t14-,17-/m1/s1
InChIKeyFVCYMLUEJSZXEI-RHSMWYFYSA-N
XLogP4.60
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.60
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-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222405) is 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cccc2-c2cscn2)C1.
What is the InChIKey of 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is FVCYMLUEJSZXEI-RHSMWYFYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-14-6-7-17(30-22-15(2)16(10-25)8-9-26-22)11-28(14)23(29)21-18(4-3-5-19(21)24)20-12-31-13-27-20/h3-5,8-9,12-14,17H,6-7,11H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 4.60, 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-[2-fluoro-6-(1,3-thiazol-4-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).