methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate

C19H20F2N4O3S — CID 163295338

IUPACmethyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(C)ncc3F)n(SF)n2)C2(CC2)C1
InChIInChI=1S/C19H20F2N4O3S/c1-11-7-13(14(20)10-22-11)16-8-15(23-25(16)29-21)17(26)24-6-3-12(18(27)28-2)9-19(24)4-5-19/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyJSKWDHFHGFVAFP-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.33
Rot. Bonds4

About methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate

methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163295338) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
PubChem CID163295338
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Namemethyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(C)ncc3F)n(SF)n2)C2(CC2)C1
InChIInChI=1S/C19H20F2N4O3S/c1-11-7-13(14(20)10-22-11)16-8-15(23-25(16)29-21)17(26)24-6-3-12(18(27)28-2)9-19(24)4-5-19/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyJSKWDHFHGFVAFP-UHFFFAOYSA-N
XLogP3.33
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (CID 163295338) is methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is COC(=O)C1CCN(C(=O)c2cc(-c3cc(C)ncc3F)n(SF)n2)C2(CC2)C1.
What is the InChIKey of methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The InChIKey is JSKWDHFHGFVAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-11-7-13(14(20)10-22-11)16-8-15(23-25(16)29-21)17(26)24-6-3-12(18(27)28-2)9-19(24)4-5-19/h7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5-fluoro-2-methyl-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163295338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).