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

C20H14F2N4O3S — CID 162757319

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-fluoro-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(F)c2)n1
InChIInChI=1S/C20H14F2N4O3S/c1-11-19(30-18(24-11)10-29-17-5-2-12(21)9-23-17)16-6-7-26(25-16)13-3-4-14(20(27)28)15(22)8-13/h2-9H,10H2,1H3,(H,27,28)
InChIKeyJNKAQWCAXVJOMK-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.25
Rot. Bonds6

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

2-fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid (PubChem CID 162757319) has the molecular formula C20H14F2N4O3S and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
PubChem CID162757319
Molecular FormulaC20H14F2N4O3S
Molecular Weight428.42 g/mol
Exact Mass428.08
IUPAC Name2-fluoro-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(F)c2)n1
InChIInChI=1S/C20H14F2N4O3S/c1-11-19(30-18(24-11)10-29-17-5-2-12(21)9-23-17)16-6-7-26(25-16)13-3-4-14(20(27)28)15(22)8-13/h2-9H,10H2,1H3,(H,27,28)
InChIKeyJNKAQWCAXVJOMK-UHFFFAOYSA-N
XLogP4.25
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-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-fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid (CID 162757319) is 2-fluoro-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-fluoro-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-fluoro-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(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
The InChIKey is JNKAQWCAXVJOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3S/c1-11-19(30-18(24-11)10-29-17-5-2-12(21)9-23-17)16-6-7-26(25-16)13-3-4-14(20(27)28)15(22)8-13/h2-9H,10H2,1H3,(H,27,28).
What are the key properties of 2-fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
2-fluoro-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 428.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-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 162757319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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