[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen

C33H44FN5O3 — CID 164603952

IUPAC[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen
SMILESCC.CC1(C)C[C@@H]1C(=O)N1CC2(CCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)C1.O=CNCc1cccc(F)c1.[H][H]
InChIInChI=1S/C23H28N4O2.C8H8FNO.C2H6.H2/c1-22(2)10-19(22)21(29)26-15-23(16-26)8-9-25(14-23)20(28)18-11-24-27(13-18)12-17-6-4-3-5-7-17;9-8-3-1-2-7(4-8)5-10-6-11;1-2;/h3-7,11,13,19H,8-10,12,14-16H2,1-2H3;1-4,6H,5H2,(H,10,11);1-2H3;1H/t19-;;;/m1.../s1
InChIKeyJHLLUQSFVRZYMP-RGFWRHHQSA-N
MW577.75 g/mol
LogP5.00
Rot. Bonds7

About [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen

[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen (PubChem CID 164603952) has the molecular formula C33H44FN5O3 and a molecular weight of 577.75 g/mol. Its IUPAC name is [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen.

Molecular Properties

Compound Name[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen
PubChem CID164603952
Molecular FormulaC33H44FN5O3
Molecular Weight577.75 g/mol
Exact Mass577.34
IUPAC Name[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen
SMILESCC.CC1(C)C[C@@H]1C(=O)N1CC2(CCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)C1.O=CNCc1cccc(F)c1.[H][H]
InChIInChI=1S/C23H28N4O2.C8H8FNO.C2H6.H2/c1-22(2)10-19(22)21(29)26-15-23(16-26)8-9-25(14-23)20(28)18-11-24-27(13-18)12-17-6-4-3-5-7-17;9-8-3-1-2-7(4-8)5-10-6-11;1-2;/h3-7,11,13,19H,8-10,12,14-16H2,1-2H3;1-4,6H,5H2,(H,10,11);1-2H3;1H/t19-;;;/m1.../s1
InChIKeyJHLLUQSFVRZYMP-RGFWRHHQSA-N
XLogP5.00
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen?
The IUPAC name of [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen (CID 164603952) is [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen.
What is the SMILES notation for [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen?
The canonical SMILES for [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen is CC.CC1(C)C[C@@H]1C(=O)N1CC2(CCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)C1.O=CNCc1cccc(F)c1.[H][H].
What is the InChIKey of [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen?
The InChIKey is JHLLUQSFVRZYMP-RGFWRHHQSA-N. The full InChI is InChI=1S/C23H28N4O2.C8H8FNO.C2H6.H2/c1-22(2)10-19(22)21(29)26-15-23(16-26)8-9-25(14-23)20(28)18-11-24-27(13-18)12-17-6-4-3-5-7-17;9-8-3-1-2-7(4-8)5-10-6-11;1-2;/h3-7,11,13,19H,8-10,12,14-16H2,1-2H3;1-4,6H,5H2,(H,10,11);1-2H3;1H/t19-;;;/m1.../s1.
What are the key properties of [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen?
[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen has a molecular weight of 577.75 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen is sourced from PubChem (CID 164603952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).