(2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone

C22H29FN4O — CID 25372862

IUPAC(2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H29FN4O/c1-3-27-20(13-17(2)24-27)21(28)26-12-10-22(16-26)9-4-11-25(15-22)14-18-5-7-19(23)8-6-18/h5-8,13H,3-4,9-12,14-16H2,1-2H3/t22-/m0/s1
InChIKeyTXQSNCUHUTXOBL-QFIPXVFZSA-N
MW384.50 g/mol
LogP3.48
Rot. Bonds4

About (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone

(2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone (PubChem CID 25372862) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
PubChem CID25372862
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H29FN4O/c1-3-27-20(13-17(2)24-27)21(28)26-12-10-22(16-26)9-4-11-25(15-22)14-18-5-7-19(23)8-6-18/h5-8,13H,3-4,9-12,14-16H2,1-2H3/t22-/m0/s1
InChIKeyTXQSNCUHUTXOBL-QFIPXVFZSA-N
XLogP3.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethyl-5-methylpyrazol-3-yl)-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45212420
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 42095149
[(5R)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(3-methylthiophen-2-yl)methanone
CID 42415530
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56702363
5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-4,6-dimethylpyran-2-one
CID 45224502
1-[4-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl]ethanone
CID 56702894
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(furan-3-yl)methanone
CID 45171495
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 42290063
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
(4-fluorophenyl)-[(5R)-9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 95191462
[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone
CID 131661981
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?
The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone (CID 25372862) is (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone is CCn1nc(C)cc1C(=O)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?
The InChIKey is TXQSNCUHUTXOBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-3-27-20(13-17(2)24-27)21(28)26-12-10-22(16-26)9-4-11-25(15-22)14-18-5-7-19(23)8-6-18/h5-8,13H,3-4,9-12,14-16H2,1-2H3/t22-/m0/s1.
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?
(2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone has a molecular weight of 384.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 25372862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).