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

C23H16F3N3O3S — CID 162757260

IUPAC2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(C(F)F)c2)n1
InChIInChI=1S/C23H16F3N3O3S/c1-12-21(33-20(28-12)11-32-19-8-6-14(24)10-27-19)18-4-2-3-17(29-18)13-5-7-15(23(30)31)16(9-13)22(25)26/h2-10,22H,11H2,1H3,(H,30,31)
InChIKeyZWNNBMXOIHFEBS-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.93
Rot. Bonds7

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

2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757260) has the molecular formula C23H16F3N3O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757260
Molecular FormulaC23H16F3N3O3S
Molecular Weight471.46 g/mol
Exact Mass471.09
IUPAC Name2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(C(F)F)c2)n1
InChIInChI=1S/C23H16F3N3O3S/c1-12-21(33-20(28-12)11-32-19-8-6-14(24)10-27-19)18-4-2-3-17(29-18)13-5-7-15(23(30)31)16(9-13)22(25)26/h2-10,22H,11H2,1H3,(H,30,31)
InChIKeyZWNNBMXOIHFEBS-UHFFFAOYSA-N
XLogP5.93
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-methoxypyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229884
US20230348450, Example 146
CID 162757085
US20230348450, Example 1
CID 162757161
US20230348450, Example 164
CID 162757209
US20230348450, Example 163
CID 162757232
US20230348450, Example 54
CID 162757266
US20230348450, Example 17
CID 162757351
US20230348450, Example 26
CID 162757434
US20230348450, Example 65
CID 162757050
US20230348450, Example 341
CID 162757058
US20230348450, Example 29
CID 162757192
US20230348450, Example 56
CID 162757332

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757260) is 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ccc(F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)c(C(F)F)c2)n1.
What is the InChIKey of 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is ZWNNBMXOIHFEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3S/c1-12-21(33-20(28-12)11-32-19-8-6-14(24)10-27-19)18-4-2-3-17(29-18)13-5-7-15(23(30)31)16(9-13)22(25)26/h2-10,22H,11H2,1H3,(H,30,31).
What are the key properties of 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 471.46 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[6-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).