2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

C19H19FN6O3S — CID 136611493

IUPAC2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(c1nnc(-c3c(O)cc(-c4cn[nH]c4)cc3F)s1)C2
InChIInChI=1S/C19H19FN6O3S/c20-13-5-11(12-7-21-22-8-12)6-14(27)15(13)16-23-24-17(30-16)26-9-19(10-26)1-3-25(4-2-19)18(28)29/h5-8,27H,1-4,9-10H2,(H,21,22)(H,28,29)
InChIKeyJXKQAFKWNYOWAH-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.02
Rot. Bonds3

About 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 136611493) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
PubChem CID136611493
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(c1nnc(-c3c(O)cc(-c4cn[nH]c4)cc3F)s1)C2
InChIInChI=1S/C19H19FN6O3S/c20-13-5-11(12-7-21-22-8-12)6-14(27)15(13)16-23-24-17(30-16)26-9-19(10-26)1-3-25(4-2-19)18(28)29/h5-8,27H,1-4,9-10H2,(H,21,22)(H,28,29)
InChIKeyJXKQAFKWNYOWAH-UHFFFAOYSA-N
XLogP3.02
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (CID 136611493) is 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is O=C(O)N1CCC2(CC1)CN(c1nnc(-c3c(O)cc(-c4cn[nH]c4)cc3F)s1)C2.
What is the InChIKey of 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is JXKQAFKWNYOWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c20-13-5-11(12-7-21-22-8-12)6-14(27)15(13)16-23-24-17(30-16)26-9-19(10-26)1-3-25(4-2-19)18(28)29/h5-8,27H,1-4,9-10H2,(H,21,22)(H,28,29).
What are the key properties of 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 136611493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).