2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C21H27FN4O — CID 45241982

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCn1cc(CN2CCC3(CCCN(Cc4ccc(F)cc4)C3=O)C2)cn1
InChIInChI=1S/C21H27FN4O/c1-2-26-15-18(12-23-26)13-24-11-9-21(16-24)8-3-10-25(20(21)27)14-17-4-6-19(22)7-5-17/h4-7,12,15H,2-3,8-11,13-14,16H2,1H3
InChIKeyWXNRFXSTJXWHEM-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.06
Rot. Bonds5

About 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45241982) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45241982
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCCn1cc(CN2CCC3(CCCN(Cc4ccc(F)cc4)C3=O)C2)cn1
InChIInChI=1S/C21H27FN4O/c1-2-26-15-18(12-23-26)13-24-11-9-21(16-24)8-3-10-25(20(21)27)14-17-4-6-19(22)7-5-17/h4-7,12,15H,2-3,8-11,13-14,16H2,1H3
InChIKeyWXNRFXSTJXWHEM-UHFFFAOYSA-N
XLogP3.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 16189902
N-(3,4-difluorobenzyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
CID 16191462
N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808
N-ethyl-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
CID 24816994
1-[(2-fluorophenyl)methyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24819201
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
CID 24820100
US10617680, Example 160
CID 135355041
(5S)-5-[(benzyl{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-one
CID 16191843
1-(2-fluorobenzyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide
CID 24793924
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 49778692
1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 16189158
1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24790341

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 45241982) is 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is CCn1cc(CN2CCC3(CCCN(Cc4ccc(F)cc4)C3=O)C2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is WXNRFXSTJXWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-2-26-15-18(12-23-26)13-24-11-9-21(16-24)8-3-10-25(20(21)27)14-17-4-6-19(22)7-5-17/h4-7,12,15H,2-3,8-11,13-14,16H2,1H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 370.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45241982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).