[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C23H31FN4O — CID 42290063

About [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 42290063) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
• PubChem CID: 42290063
• Molecular Formula: C23H31FN4O
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.25
• IUPAC Name: [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
• SMILES: CC(C)Cc1cc(C(=O)N2CC[C@]3(CCCN(Cc4ccc(F)cc4)C3)C2)n[nH]1
• InChI: InChI=1S/C23H31FN4O/c1-17(2)12-20-13-21(26-25-20)22(29)28-11-9-23(16-28)8-3-10-27(15-23)14-18-4-6-19(24)7-5-18/h4-7,13,17H,3,8-12,14-16H2,1-2H3,(H,25,26)/t23-/m0/s1
• InChIKey: OLHAUIOMRRWORF-QHCPKHFHSA-N
• XLogP: 3.88
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?

The IUPAC name of [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 42290063) is [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

What is the SMILES notation for [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?

The canonical SMILES for [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is CC(C)Cc1cc(C(=O)N2CC[C@]3(CCCN(Cc4ccc(F)cc4)C3)C2)n[nH]1.

What is the InChIKey of [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?

The InChIKey is OLHAUIOMRRWORF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-17(2)12-20-13-21(26-25-20)22(29)28-11-9-23(16-28)8-3-10-27(15-23)14-18-4-6-19(24)7-5-18/h4-7,13,17H,3,8-12,14-16H2,1-2H3,(H,25,26)/t23-/m0/s1.

What are the key properties of [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?

[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 42290063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).