N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde

C62H66F5N11O5 — CID 158936770

About N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde

N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158936770) has the molecular formula C62H66F5N11O5 and a molecular weight of 1141.28 g/mol. Its IUPAC name is N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158936770
• Molecular Formula: C62H66F5N11O5
• Molecular Weight: 1141.28 g/mol
• Exact Mass: 1140.52
• IUPAC Name: N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(NCc1ccccc1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C=NCc1ccccc1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C28H27FN6O2.C21H21FN4O.C8H7NO.C2HF3O.C2H6.CH4/c29-24-7-8-25-22(12-15-37-25)21(24)6-9-26-30-17-23(27-33-32-18-35(26)27)20-10-13-34(14-11-20)28(36)31-16-19-4-2-1-3-5-19;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;10-7-9-6-8-4-2-1-3-5-8;3-2(4,5)1-6;1-2;/h1-5,7-8,10,17-18H,6,9,11-16H2,(H,31,36);4,7-8,12-13H,1-3,5-6,9-11H2;1-5H,6H2;1H;1-2H3;1H4/i;;;;1D
• InChIKey: JJTAULFOQCXPDW-YGJXFZMTSA-N
• XLogP: 11.86
• TPSA: 183.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.28
LogP ≤ 5	11.86
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-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde (CID 158936770) is N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde is C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(NCc1ccccc1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C=NCc1ccccc1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is JJTAULFOQCXPDW-YGJXFZMTSA-N. The full InChI is InChI=1S/C28H27FN6O2.C21H21FN4O.C8H7NO.C2HF3O.C2H6.CH4/c29-24-7-8-25-22(12-15-37-25)21(24)6-9-26-30-17-23(27-33-32-18-35(26)27)20-10-13-34(14-11-20)28(36)31-16-19-4-2-1-3-5-19;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;10-7-9-6-8-4-2-1-3-5-8;3-2(4,5)1-6;1-2;/h1-5,7-8,10,17-18H,6,9,11-16H2,(H,31,36);4,7-8,12-13H,1-3,5-6,9-11H2;1-5H,6H2;1H;1-2H3;1H4/i;;;;1D;.

What are the key properties of N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?

N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1141.28 g/mol, XLogP of 11.86, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-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;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158936770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).