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

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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).