tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol

C31H50ClF6N9O7S2 — CID 159597469

About tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol

tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol (PubChem CID 159597469) has the molecular formula C31H50ClF6N9O7S2 and a molecular weight of 874.37 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol
• PubChem CID: 159597469
• Molecular Formula: C31H50ClF6N9O7S2
• Molecular Weight: 874.37 g/mol
• Exact Mass: 873.29
• IUPAC Name: tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol
• SMILES: CO.Cn1cc(S(=O)(=O)[C@](C)(F)C2CCCCC2)c(C(F)F)n1.Cn1cc(S(=O)(=O)[C@](C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.[H]/N=N/N=NCl
• InChI: InChI=1S/C17H26F3N3O4S.C13H19F3N2O2S.CH4O.ClHN4/c1-16(2,3)27-15(24)23-8-6-11(7-9-23)17(4,20)28(25,26)12-10-22(5)21-13(12)14(18)19;1-13(16,9-6-4-3-5-7-9)21(19,20)10-8-18(2)17-11(10)12(14)15;1-2;1-3-5-4-2/h10-11,14H,6-9H2,1-5H3;8-9,12H,3-7H2,1-2H3;2H,1H3;2H/b;;;4-2+,5-3?/t17-;13-;;/m00../s1
• InChIKey: MLAQATDRBIRSCC-FAVZSDQISA-N
• XLogP: 8.01
• TPSA: 214.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.37
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol?

The IUPAC name of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol (CID 159597469) is tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol.

What is the SMILES notation for tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol?

The canonical SMILES for tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol is CO.Cn1cc(S(=O)(=O)[C@](C)(F)C2CCCCC2)c(C(F)F)n1.Cn1cc(S(=O)(=O)[C@](C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.[H]/N=N/N=NCl.

What is the InChIKey of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol?

The InChIKey is MLAQATDRBIRSCC-FAVZSDQISA-N. The full InChI is InChI=1S/C17H26F3N3O4S.C13H19F3N2O2S.CH4O.ClHN4/c1-16(2,3)27-15(24)23-8-6-11(7-9-23)17(4,20)28(25,26)12-10-22(5)21-13(12)14(18)19;1-13(16,9-6-4-3-5-7-9)21(19,20)10-8-18(2)17-11(10)12(14)15;1-2;1-3-5-4-2/h10-11,14H,6-9H2,1-5H3;8-9,12H,3-7H2,1-2H3;2H,1H3;2H/b;;;4-2+,5-3?/t17-;13-;;/m00../s1.

What are the key properties of tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol?

tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol has a molecular weight of 874.37 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate;chloro(diazenyl)diazene;4-[(1S)-1-cyclohexyl-1-fluoroethyl]sulfonyl-3-(difluoromethyl)-1-methylpyrazole;methanol is sourced from PubChem (CID 159597469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).