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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde

C50H57ClF5N9O7 — CID 157225395

About 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde

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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 157225395) has the molecular formula C50H57ClF5N9O7 and a molecular weight of 1027.51 g/mol. Its IUPAC name is 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157225395
• Molecular Formula: C50H57ClF5N9O7
• Molecular Weight: 1027.51 g/mol
• Exact Mass: 1026.41
• IUPAC Name: 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: C.COC(=O)Cl.COC(=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/C22H22FN5O3.C21H21FN4O.C2H3ClO2.C2HF3O.C2H6.CH4/c1-30-22(29)27-9-6-14(7-10-27)17-12-24-20(28-13-25-26-21(17)28)5-2-15-16-8-11-31-19(16)4-3-18(15)23;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)4;3-2(4,5)1-6;1-2;/h3-4,6,12-13H,2,5,7-11H2,1H3;4,7-8,12-13H,1-3,5-6,9-11H2;1H3;1H;1-2H3;1H4/i;;;;1D
• InChIKey: ATLZSSCUIAKRTF-YGJXFZMTSA-N
• XLogP: 10.18
• TPSA: 177.53 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.51
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde (CID 157225395) is 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde is C.COC(=O)Cl.COC(=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 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde?

The InChIKey is ATLZSSCUIAKRTF-YGJXFZMTSA-N. The full InChI is InChI=1S/C22H22FN5O3.C21H21FN4O.C2H3ClO2.C2HF3O.C2H6.CH4/c1-30-22(29)27-9-6-14(7-10-27)17-12-24-20(28-13-25-26-21(17)28)5-2-15-16-8-11-31-19(16)4-3-18(15)23;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)4;3-2(4,5)1-6;1-2;/h3-4,6,12-13H,2,5,7-11H2,1H3;4,7-8,12-13H,1-3,5-6,9-11H2;1H3;1H;1-2H3;1H4/i;;;;1D;.

What are the key properties of 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde?

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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1027.51 g/mol, XLogP of 10.18, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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;methane;methyl carbonochloridate;methyl 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-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157225395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).