N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde

C56H70F5N11O5 — CID 159718005

About N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde

N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 159718005) has the molecular formula C56H70F5N11O5 and a molecular weight of 1073.24 g/mol. Its IUPAC name is N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159718005
• Molecular Formula: C56H70F5N11O5
• Molecular Weight: 1073.24 g/mol
• Exact Mass: 1072.55
• IUPAC Name: N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)N=C=O.CC(C)(C)NC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C25H29FN6O2.C21H21FN4O.C5H9NO.C2HF3O.C2H6.CH4/c1-25(2,3)29-24(33)31-11-8-16(9-12-31)19-14-27-22(32-15-28-30-23(19)32)7-4-17-18-10-13-34-21(18)6-5-20(17)26;22-18-7-8-19-16(10-11-27-19)15(18)6-9-20-23-12-17(14-4-2-1-3-5-14)21-25-24-13-26(20)21;1-5(2,3)6-4-7;3-2(4,5)1-6;1-2;/h5-6,8,14-15H,4,7,9-13H2,1-3H3,(H,29,33);4,7-8,12-13H,1-3,5-6,9-11H2;1-3H3;1H;1-2H3;1H4/i;;;;1D
• InChIKey: MZRDUWBYTHHVJN-YGJXFZMTSA-N
• XLogP: 11.05
• TPSA: 183.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.24
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde (CID 159718005) is N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)N=C=O.CC(C)(C)NC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is MZRDUWBYTHHVJN-YGJXFZMTSA-N. The full InChI is InChI=1S/C25H29FN6O2.C21H21FN4O.C5H9NO.C2HF3O.C2H6.CH4/c1-25(2,3)29-24(33)31-11-8-16(9-12-31)19-14-27-22(32-15-28-30-23(19)32)7-4-17-18-10-13-34-21(18)6-5-20(17)26;22-18-7-8-19-16(10-11-27-19)15(18)6-9-20-23-12-17(14-4-2-1-3-5-14)21-25-24-13-26(20)21;1-5(2,3)6-4-7;3-2(4,5)1-6;1-2;/h5-6,8,14-15H,4,7,9-13H2,1-3H3,(H,29,33);4,7-8,12-13H,1-3,5-6,9-11H2;1-3H3;1H;1-2H3;1H4/i;;;;1D;.

What are the key properties of N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde?

N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1073.24 g/mol, XLogP of 11.05, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;2-isocyanato-2-methylpropane;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159718005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).