3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C21H15FN4O3S — CID 162757352

IUPAC3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C21H15FN4O3S/c1-12-19(30-18(25-12)11-29-21-23-8-3-9-24-21)17-5-2-4-16(26-17)14-7-6-13(20(27)28)10-15(14)22/h2-10H,11H2,1H3,(H,27,28)
InChIKeyUAVCGAYUFMESPK-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.39
Rot. Bonds6

About 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757352) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757352
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Name3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C21H15FN4O3S/c1-12-19(30-18(25-12)11-29-21-23-8-3-9-24-21)17-5-2-4-16(26-17)14-7-6-13(20(27)28)10-15(14)22/h2-10H,11H2,1H3,(H,27,28)
InChIKeyUAVCGAYUFMESPK-UHFFFAOYSA-N
XLogP4.39
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757352) is 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is UAVCGAYUFMESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c1-12-19(30-18(25-12)11-29-21-23-8-3-9-24-21)17-5-2-4-16(26-17)14-7-6-13(20(27)28)10-15(14)22/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).