tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde

C50H49Cl2F9N6O9 — CID 159663742

About tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde

tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 159663742) has the molecular formula C50H49Cl2F9N6O9 and a molecular weight of 1120.87 g/mol. Its IUPAC name is tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159663742
• Molecular Formula: C50H49Cl2F9N6O9
• Molecular Weight: 1120.87 g/mol
• Exact Mass: 1119.29
• IUPAC Name: tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1.O=C(O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C25H25ClF3N3O4.C21H17ClF3N3O4.C2HF3O.C2H6/c1-24(2,3)36-22(34)16-9-25(10-16)23(35)31(21-18(27)8-17(26)11-30-21)13-19(33)32(25)12-14-4-6-15(7-5-14)20(28)29;22-14-5-15(23)18(26-8-14)27-10-16(29)28(9-11-1-3-12(4-2-11)17(24)25)21(20(27)32)6-13(7-21)19(30)31;3-2(4,5)1-6;1-2/h4-8,11,16,20H,9-10,12-13H2,1-3H3;1-5,8,13,17H,6-7,9-10H2,(H,30,31);1H;1-2H3/i;;;1D
• InChIKey: MTDIARWMYXXTSK-PBJKEDEQSA-N
• XLogP: 9.87
• TPSA: 187.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.87
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 159663742) is tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1.O=C(O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)F)cc1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is MTDIARWMYXXTSK-PBJKEDEQSA-N. The full InChI is InChI=1S/C25H25ClF3N3O4.C21H17ClF3N3O4.C2HF3O.C2H6/c1-24(2,3)36-22(34)16-9-25(10-16)23(35)31(21-18(27)8-17(26)11-30-21)13-19(33)32(25)12-14-4-6-15(7-5-14)20(28)29;22-14-5-15(23)18(26-8-14)27-10-16(29)28(9-11-1-3-12(4-2-11)17(24)25)21(20(27)32)6-13(7-21)19(30)31;3-2(4,5)1-6;1-2/h4-8,11,16,20H,9-10,12-13H2,1-3H3;1-5,8,13,17H,6-7,9-10H2,(H,30,31);1H;1-2H3/i;;;1D.

What are the key properties of tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1120.87 g/mol, XLogP of 9.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylate;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159663742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).