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

C21H15FN4O3S — CID 162757424

IUPAC2-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)c(F)c2)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)13-6-7-14(20(27)28)15(22)10-13/h2-10H,11H2,1H3,(H,27,28)
InChIKeyVBEBRSZBKZAOHE-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.39
Rot. Bonds6

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

2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757424) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757424
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Name2-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)c(F)c2)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)13-6-7-14(20(27)28)15(22)10-13/h2-10H,11H2,1H3,(H,27,28)
InChIKeyVBEBRSZBKZAOHE-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

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

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Related Compounds

US8759366, 4-{1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]ethyl}benzoic acid
CID 67432918
(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766731
4-{5-[4-({(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-2-(morpholin-4-yl)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl}-3-methylbenzoic acid
CID 72190298
(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766732
US9969726, Example 109
CID 118577167
US9969726, Example 80
CID 118577330
US20230348450, Example 137
CID 162757055
US20230348450, Example 133
CID 162757108
US20230348450, Example 132
CID 162757216
US20230348450, Example 54
CID 162757266
US20230348450, Example 83
CID 162757352
US20230348450, Example 129
CID 162757380

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757424) is 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-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)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is VBEBRSZBKZAOHE-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)13-6-7-14(20(27)28)15(22)10-13/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
2-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 2-fluoro-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).