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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde

C50H58F5N9O4 — CID 157052638

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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 157052638) has the molecular formula C50H58F5N9O4 and a molecular weight of 945.07 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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157052638
• Molecular Formula: C50H58F5N9O4
• Molecular Weight: 945.07 g/mol
• Exact Mass: 944.46
• 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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.C=CC(=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/C23H22FN5O2.C21H21FN4O.C2HF3O.C2H6.2CH4/c1-2-22(30)28-10-7-15(8-11-28)18-13-25-21(29-14-26-27-23(18)29)6-3-16-17-9-12-31-20(17)5-4-19(16)24;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;3-2(4,5)1-6;1-2;;/h2,4-5,7,13-14H,1,3,6,8-12H2;4,7-8,12-13H,1-3,5-6,9-11H2;1H;1-2H3;2*1H4/i;;;1D
• InChIKey: AAJSUONQWSZPFN-DLWAKCFRSA-N
• XLogP: 9.77
• TPSA: 142.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.07
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde (CID 157052638) 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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde is C.C.C=CC(=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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is AAJSUONQWSZPFN-DLWAKCFRSA-N. The full InChI is InChI=1S/C23H22FN5O2.C21H21FN4O.C2HF3O.C2H6.2CH4/c1-2-22(30)28-10-7-15(8-11-28)18-13-25-21(29-14-26-27-23(18)29)6-3-16-17-9-12-31-20(17)5-4-19(16)24;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;3-2(4,5)1-6;1-2;;/h2,4-5,7,13-14H,1,3,6,8-12H2;4,7-8,12-13H,1-3,5-6,9-11H2;1H;1-2H3;2*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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 945.07 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 12 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;1-[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-pyridin-1-yl]prop-2-en-1-one;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157052638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).