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

C20H21FN4O4 — CID 163295196

IUPACmethyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(C(C)=O)ncc3F)n[nH]2)C2(CC2)C1
InChIInChI=1S/C20H21FN4O4/c1-11(26)15-7-13(14(21)10-22-15)16-8-17(24-23-16)18(27)25-6-3-12(19(28)29-2)9-20(25)4-5-20/h7-8,10,12H,3-6,9H2,1-2H3,(H,23,24)
InChIKeySLPJYEQLXGLPGN-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.37
Rot. Bonds4

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

methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163295196) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
PubChem CID163295196
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Namemethyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3cc(C(C)=O)ncc3F)n[nH]2)C2(CC2)C1
InChIInChI=1S/C20H21FN4O4/c1-11(26)15-7-13(14(21)10-22-15)16-8-17(24-23-16)18(27)25-6-3-12(19(28)29-2)9-20(25)4-5-20/h7-8,10,12H,3-6,9H2,1-2H3,(H,23,24)
InChIKeySLPJYEQLXGLPGN-UHFFFAOYSA-N
XLogP2.37
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 24995075
CID 24995075
CID 145994830
CID 145994830
CID 145994831
CID 145994831
CID 47023640
CID 47023640
CID 53185300
CID 53185300
CID 71836807
CID 71836807
CID 71926924
CID 71926924
CID 71926925
CID 71926925
CID 71927014
CID 71927014
CID 100701196
CID 100701196
CID 124051496
CID 124051496
CID 53006271
CID 53006271

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (CID 163295196) is methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is COC(=O)C1CCN(C(=O)c2cc(-c3cc(C(C)=O)ncc3F)n[nH]2)C2(CC2)C1.
What is the InChIKey of methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The InChIKey is SLPJYEQLXGLPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-11(26)15-7-13(14(21)10-22-15)16-8-17(24-23-16)18(27)25-6-3-12(19(28)29-2)9-20(25)4-5-20/h7-8,10,12H,3-6,9H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-acetyl-5-fluoro-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163295196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).