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

C21H15F3N4O3S — CID 162757351

IUPAC2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1ccn(-c2ccc(C(=O)O)c(C(F)F)c2)n1
InChIInChI=1S/C21H15F3N4O3S/c1-11-19(32-18(26-11)10-31-17-5-2-12(22)9-25-17)16-6-7-28(27-16)13-3-4-14(21(29)30)15(8-13)20(23)24/h2-9,20H,10H2,1H3,(H,29,30)
InChIKeyWTAKFDGYOSVRRZ-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.05
Rot. Bonds7

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

2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid (PubChem CID 162757351) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
PubChem CID162757351
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC Name2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1ccn(-c2ccc(C(=O)O)c(C(F)F)c2)n1
InChIInChI=1S/C21H15F3N4O3S/c1-11-19(32-18(26-11)10-31-17-5-2-12(22)9-25-17)16-6-7-28(27-16)13-3-4-14(21(29)30)15(8-13)20(23)24/h2-9,20H,10H2,1H3,(H,29,30)
InChIKeyWTAKFDGYOSVRRZ-UHFFFAOYSA-N
XLogP5.05
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US20230348450, Example 19
CID 162757075
US20230348450, Example 18
CID 162757113
US20230348450, Example 22
CID 162757260
US20230348450, Example 21
CID 169320189
US20230348450, Example 20
CID 162757033
US20230348450, Example 65
CID 162757050
US20230348450, Example 29
CID 162757192
US20230348450, Example 56
CID 162757332
4-(2-Fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 66857113
2-Fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
CID 162757319
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-pyrazol-1-ylbenzoate
CID 18283992
Pyridin-3-yl 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 18832657

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid (CID 162757351) is 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid is Cc1nc(COc2ccc(F)cn2)sc1-c1ccn(-c2ccc(C(=O)O)c(C(F)F)c2)n1.
What is the InChIKey of 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
The InChIKey is WTAKFDGYOSVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-11-19(32-18(26-11)10-31-17-5-2-12(22)9-25-17)16-6-7-28(27-16)13-3-4-14(21(29)30)15(8-13)20(23)24/h2-9,20H,10H2,1H3,(H,29,30).
What are the key properties of 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid has a molecular weight of 460.44 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 162757351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).