8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde

C53H57ClF5N9O5 — CID 157245639

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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 157245639) has the molecular formula C53H57ClF5N9O5 and a molecular weight of 1031.55 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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157245639
• Molecular Formula: C53H57ClF5N9O5
• Molecular Weight: 1031.55 g/mol
• Exact Mass: 1030.42
• 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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(C1CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(Cl)C1CC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C24H24FN5O2.C21H21FN4O.C4H5ClO.C2HF3O.C2H6/c25-20-4-5-21-18(9-12-32-21)17(20)3-6-22-26-13-19(23-28-27-14-30(22)23)15-7-10-29(11-8-15)24(31)16-1-2-16;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;5-4(6)3-1-2-3;3-2(4,5)1-6;1-2/h4-5,7,13-14,16H,1-3,6,8-12H2;4,7-8,12-13H,1-3,5-6,9-11H2;3H,1-2H2;1H;1-2H3/i;;;;1D
• InChIKey: AVSNHEMRMPXAQH-KBJZJHATSA-N
• XLogP: 9.89
• TPSA: 159.07 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.55
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 157245639) 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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde is Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(C1CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(Cl)C1CC1.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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is AVSNHEMRMPXAQH-KBJZJHATSA-N. The full InChI is InChI=1S/C24H24FN5O2.C21H21FN4O.C4H5ClO.C2HF3O.C2H6/c25-20-4-5-21-18(9-12-32-21)17(20)3-6-22-26-13-19(23-28-27-14-30(22)23)15-7-10-29(11-8-15)24(31)16-1-2-16;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;5-4(6)3-1-2-3;3-2(4,5)1-6;1-2/h4-5,7,13-14,16H,1-3,6,8-12H2;4,7-8,12-13H,1-3,5-6,9-11H2;3H,1-2H2;1H;1-2H3/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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1031.55 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 13 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;cyclopropanecarbonyl chloride;cyclopropyl-[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]methanone;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157245639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).