[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone

C26H29FN4O2 — CID 146072075

IUPAC[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone
SMILESCOC1CN(c2cccc(F)c2)C12CCN(C(=O)c1cn[nH]c1-c1ccc(C)cc1C)CC2
InChIInChI=1S/C26H29FN4O2/c1-17-7-8-21(18(2)13-17)24-22(15-28-29-24)25(32)30-11-9-26(10-12-30)23(33-3)16-31(26)20-6-4-5-19(27)14-20/h4-8,13-15,23H,9-12,16H2,1-3H3,(H,28,29)
InChIKeyOKQZCWFUVLZRAG-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.34
Rot. Bonds4

About [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone

[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone (PubChem CID 146072075) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone
PubChem CID146072075
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone
SMILESCOC1CN(c2cccc(F)c2)C12CCN(C(=O)c1cn[nH]c1-c1ccc(C)cc1C)CC2
InChIInChI=1S/C26H29FN4O2/c1-17-7-8-21(18(2)13-17)24-22(15-28-29-24)25(32)30-11-9-26(10-12-30)23(33-3)16-31(26)20-6-4-5-19(27)14-20/h4-8,13-15,23H,9-12,16H2,1-3H3,(H,28,29)
InChIKeyOKQZCWFUVLZRAG-UHFFFAOYSA-N
XLogP4.34
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone (CID 146072075) is [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone is COC1CN(c2cccc(F)c2)C12CCN(C(=O)c1cn[nH]c1-c1ccc(C)cc1C)CC2.
What is the InChIKey of [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is OKQZCWFUVLZRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-17-7-8-21(18(2)13-17)24-22(15-28-29-24)25(32)30-11-9-26(10-12-30)23(33-3)16-31(26)20-6-4-5-19(27)14-20/h4-8,13-15,23H,9-12,16H2,1-3H3,(H,28,29).
What are the key properties of [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone?
[5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 448.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethylphenyl)-1H-pyrazol-4-yl]-[1-(3-fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 146072075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).