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

C17H15ClF2N4O3S — CID 163296102

IUPAC4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(-c3cc(Cl)ncc3F)n(SF)n2)C2(CC2)C1
InChIInChI=1S/C17H15ClF2N4O3S/c18-14-5-10(11(19)8-21-14)13-6-12(22-24(13)28-20)15(25)23-4-1-9(16(26)27)7-17(23)2-3-17/h5-6,8-9H,1-4,7H2,(H,26,27)
InChIKeyPDZPJFLMQZSGGY-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.59
Rot. Bonds4

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

4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 163296102) has the molecular formula C17H15ClF2N4O3S and a molecular weight of 428.85 g/mol. Its IUPAC name is 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID163296102
Molecular FormulaC17H15ClF2N4O3S
Molecular Weight428.85 g/mol
Exact Mass428.05
IUPAC Name4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(-c3cc(Cl)ncc3F)n(SF)n2)C2(CC2)C1
InChIInChI=1S/C17H15ClF2N4O3S/c18-14-5-10(11(19)8-21-14)13-6-12(22-24(13)28-20)15(25)23-4-1-9(16(26)27)7-17(23)2-3-17/h5-6,8-9H,1-4,7H2,(H,26,27)
InChIKeyPDZPJFLMQZSGGY-UHFFFAOYSA-N
XLogP3.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 163296102) is 4-[5-(2-chloro-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-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 4-[5-(2-chloro-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(Cl)ncc3F)n(SF)n2)C2(CC2)C1.
What is the InChIKey of 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is PDZPJFLMQZSGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O3S/c18-14-5-10(11(19)8-21-14)13-6-12(22-24(13)28-20)15(25)23-4-1-9(16(26)27)7-17(23)2-3-17/h5-6,8-9H,1-4,7H2,(H,26,27).
What are the key properties of 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 428.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 163296102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).