[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C22H19FN4O3S — CID 55704179

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cn2)n1
InChIInChI=1S/C22H19FN4O3S/c1-14-9-15(2)27(26-14)20-8-3-16(10-24-20)22(28)30-11-18-13-31-21(25-18)12-29-19-6-4-17(23)5-7-19/h3-10,13H,11-12H2,1-2H3
InChIKeyYUIDXBCBNDBFPV-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.42
Rot. Bonds7

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55704179) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55704179
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cn2)n1
InChIInChI=1S/C22H19FN4O3S/c1-14-9-15(2)27(26-14)20-8-3-16(10-24-20)22(28)30-11-18-13-31-21(25-18)12-29-19-6-4-17(23)5-7-19/h3-10,13H,11-12H2,1-2H3
InChIKeyYUIDXBCBNDBFPV-UHFFFAOYSA-N
XLogP4.42
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55704179) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cn2)n1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is YUIDXBCBNDBFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-14-9-15(2)27(26-14)20-8-3-16(10-24-20)22(28)30-11-18-13-31-21(25-18)12-29-19-6-4-17(23)5-7-19/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55704179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).