4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid

C24H33FN4O5Si — CID 174144778

IUPAC4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCOc1cc(C(OCC[Si](C)(C)C)c2cc(C(=O)N3CCC(C(=O)O)CC34CC4)n[nH]2)c(F)cn1
InChIInChI=1S/C24H33FN4O5Si/c1-33-20-11-16(17(25)14-26-20)21(34-9-10-35(2,3)4)18-12-19(28-27-18)22(30)29-8-5-15(23(31)32)13-24(29)6-7-24/h11-12,14-15,21H,5-10,13H2,1-4H3,(H,27,28)(H,31,32)
InChIKeyDPQVLYGMKTVJJY-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.87
Rot. Bonds9

About 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid

4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 174144778) has the molecular formula C24H33FN4O5Si and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID174144778
Molecular FormulaC24H33FN4O5Si
Molecular Weight504.64 g/mol
Exact Mass504.22
IUPAC Name4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCOc1cc(C(OCC[Si](C)(C)C)c2cc(C(=O)N3CCC(C(=O)O)CC34CC4)n[nH]2)c(F)cn1
InChIInChI=1S/C24H33FN4O5Si/c1-33-20-11-16(17(25)14-26-20)21(34-9-10-35(2,3)4)18-12-19(28-27-18)22(30)29-8-5-15(23(31)32)13-24(29)6-7-24/h11-12,14-15,21H,5-10,13H2,1-4H3,(H,27,28)(H,31,32)
InChIKeyDPQVLYGMKTVJJY-UHFFFAOYSA-N
XLogP3.87
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 174144778) is 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is COc1cc(C(OCC[Si](C)(C)C)c2cc(C(=O)N3CCC(C(=O)O)CC34CC4)n[nH]2)c(F)cn1.
What is the InChIKey of 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is DPQVLYGMKTVJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O5Si/c1-33-20-11-16(17(25)14-26-20)21(34-9-10-35(2,3)4)18-12-19(28-27-18)22(30)29-8-5-15(23(31)32)13-24(29)6-7-24/h11-12,14-15,21H,5-10,13H2,1-4H3,(H,27,28)(H,31,32).
What are the key properties of 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 504.64 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-2-methoxy-4-pyridinyl)-(2-trimethylsilylethoxy)methyl]-1H-pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 174144778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).