5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C17H13F2N5O3S — CID 168900384

IUPAC5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(Cc4cncc(F)c4)c3)c2F)S(=O)N1
InChIInChI=1S/C17H13F2N5O3S/c18-12-3-10(4-20-6-12)7-23-8-11(5-21-23)13-1-2-14(25)17(16(13)19)24-9-15(26)22-28(24)27/h1-6,8,25H,7,9H2,(H,22,26)
InChIKeyUIOQZYLCWSZUEK-UHFFFAOYSA-N
MW405.39 g/mol
LogP1.49
Rot. Bonds4

About 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900384) has the molecular formula C17H13F2N5O3S and a molecular weight of 405.39 g/mol. Its IUPAC name is 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900384
Molecular FormulaC17H13F2N5O3S
Molecular Weight405.39 g/mol
Exact Mass405.07
IUPAC Name5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(Cc4cncc(F)c4)c3)c2F)S(=O)N1
InChIInChI=1S/C17H13F2N5O3S/c18-12-3-10(4-20-6-12)7-23-8-11(5-21-23)13-1-2-14(25)17(16(13)19)24-9-15(26)22-28(24)27/h1-6,8,25H,7,9H2,(H,22,26)
InChIKeyUIOQZYLCWSZUEK-UHFFFAOYSA-N
XLogP1.49
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900384) is 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cnn(Cc4cncc(F)c4)c3)c2F)S(=O)N1.
What is the InChIKey of 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UIOQZYLCWSZUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3S/c18-12-3-10(4-20-6-12)7-23-8-11(5-21-23)13-1-2-14(25)17(16(13)19)24-9-15(26)22-28(24)27/h1-6,8,25H,7,9H2,(H,22,26).
What are the key properties of 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 405.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-3-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).