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

C22H16F2N4O3S — CID 162757266

IUPAC2-(difluoromethyl)-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(C(F)F)c2)n1
InChIInChI=1S/C22H16F2N4O3S/c1-12-19(32-18(27-12)11-31-22-25-8-3-9-26-22)17-5-2-4-16(28-17)13-6-7-14(21(29)30)15(10-13)20(23)24/h2-10,20H,11H2,1H3,(H,29,30)
InChIKeyBTZFAHIXYWIESQ-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.19
Rot. Bonds7

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

2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757266) has the molecular formula C22H16F2N4O3S and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757266
Molecular FormulaC22H16F2N4O3S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name2-(difluoromethyl)-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(C(F)F)c2)n1
InChIInChI=1S/C22H16F2N4O3S/c1-12-19(32-18(27-12)11-31-22-25-8-3-9-26-22)17-5-2-4-16(28-17)13-6-7-14(21(29)30)15(10-13)20(23)24/h2-10,20H,11H2,1H3,(H,29,30)
InChIKeyBTZFAHIXYWIESQ-UHFFFAOYSA-N
XLogP5.19
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757266) is 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-(difluoromethyl)-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(C(F)F)c2)n1.
What is the InChIKey of 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is BTZFAHIXYWIESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3S/c1-12-19(32-18(27-12)11-31-22-25-8-3-9-26-22)17-5-2-4-16(28-17)13-6-7-14(21(29)30)15(10-13)20(23)24/h2-10,20H,11H2,1H3,(H,29,30).
What are the key properties of 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 454.46 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).