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

C20H22F2N4O3S — CID 163295611

IUPACmethyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCCc1cc(-c2cc(C(=O)N3CCC(C(=O)OC)CC34CC4)nn2SF)c(F)cn1
InChIInChI=1S/C20H22F2N4O3S/c1-3-13-8-14(15(21)11-23-13)17-9-16(24-26(17)30-22)18(27)25-7-4-12(19(28)29-2)10-20(25)5-6-20/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyDYTHJZYJUSCXBD-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.59
Rot. Bonds5

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

methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163295611) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
PubChem CID163295611
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Namemethyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCCc1cc(-c2cc(C(=O)N3CCC(C(=O)OC)CC34CC4)nn2SF)c(F)cn1
InChIInChI=1S/C20H22F2N4O3S/c1-3-13-8-14(15(21)11-23-13)17-9-16(24-26(17)30-22)18(27)25-7-4-12(19(28)29-2)10-20(25)5-6-20/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyDYTHJZYJUSCXBD-UHFFFAOYSA-N
XLogP3.59
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (CID 163295611) is methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is CCc1cc(-c2cc(C(=O)N3CCC(C(=O)OC)CC34CC4)nn2SF)c(F)cn1.
What is the InChIKey of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The InChIKey is DYTHJZYJUSCXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c1-3-13-8-14(15(21)11-23-13)17-9-16(24-26(17)30-22)18(27)25-7-4-12(19(28)29-2)10-20(25)5-6-20/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2-ethyl-5-fluoro-4-pyridinyl)-1-fluorosulfanylpyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163295611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).