[1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

C26H34F4N6OS — CID 145315620

About [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

[1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (PubChem CID 145315620) has the molecular formula C26H34F4N6OS and a molecular weight of 554.66 g/mol. Its IUPAC name is [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
• PubChem CID: 145315620
• Molecular Formula: C26H34F4N6OS
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.25
• IUPAC Name: [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
• SMILES: CSNc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCC(F)CC3)CC2)n1
• InChI: InChI=1S/C26H34F4N6OS/c1-38-32-23-7-14-36(31-23)24(37)34-15-9-25(10-16-34)8-2-11-35(25)18-19-3-4-20(26(28,29)30)17-22(19)33-12-5-21(27)6-13-33/h3-4,7,14,17,21H,2,5-6,8-13,15-16,18H2,1H3,(H,31,32)
• InChIKey: GYCXHDRALARAPS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 56.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

The IUPAC name of [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (CID 145315620) is [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

What is the SMILES notation for [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

The canonical SMILES for [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is CSNc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCC(F)CC3)CC2)n1.

What is the InChIKey of [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

The InChIKey is GYCXHDRALARAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4N6OS/c1-38-32-23-7-14-36(31-23)24(37)34-15-9-25(10-16-34)8-2-11-35(25)18-19-3-4-20(26(28,29)30)17-22(19)33-12-5-21(27)6-13-33/h3-4,7,14,17,21H,2,5-6,8-13,15-16,18H2,1H3,(H,31,32).

What are the key properties of [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?

[1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone has a molecular weight of 554.66 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145315620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).