4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid

C20H20F2N4O3S — CID 163295876

IUPAC4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(-c3cc(C4CC4)ncc3F)n(SF)n2)C2(CC2)C1
InChIInChI=1S/C20H20F2N4O3S/c21-14-10-23-15(11-1-2-11)7-13(14)17-8-16(24-26(17)30-22)18(27)25-6-3-12(19(28)29)9-20(25)4-5-20/h7-8,10-12H,1-6,9H2,(H,28,29)
InChIKeyMAGLCPPQEXPVGB-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.81
Rot. Bonds5

About 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid

4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 163295876) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID163295876
Molecular FormulaC20H20F2N4O3S
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(-c3cc(C4CC4)ncc3F)n(SF)n2)C2(CC2)C1
InChIInChI=1S/C20H20F2N4O3S/c21-14-10-23-15(11-1-2-11)7-13(14)17-8-16(24-26(17)30-22)18(27)25-6-3-12(19(28)29)9-20(25)4-5-20/h7-8,10-12H,1-6,9H2,(H,28,29)
InChIKeyMAGLCPPQEXPVGB-UHFFFAOYSA-N
XLogP3.81
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 163295876) is 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(-c3cc(C4CC4)ncc3F)n(SF)n2)C2(CC2)C1.
What is the InChIKey of 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is MAGLCPPQEXPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c21-14-10-23-15(11-1-2-11)7-13(14)17-8-16(24-26(17)30-22)18(27)25-6-3-12(19(28)29)9-20(25)4-5-20/h7-8,10-12H,1-6,9H2,(H,28,29).
What are the key properties of 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 434.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 163295876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).