5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine

C50H59F5N12O4 — CID 176552291

About 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine

5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine (PubChem CID 176552291) has the molecular formula C50H59F5N12O4 and a molecular weight of 987.09 g/mol. Its IUPAC name is 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine
• PubChem CID: 176552291
• Molecular Formula: C50H59F5N12O4
• Molecular Weight: 987.09 g/mol
• Exact Mass: 986.47
• IUPAC Name: 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine
• SMILES: CCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.CN1CCCC1.COc1nc(N2CC=CCC(N)C2)c2cnc(-c3cccc(F)c3C)c(F)c2n1
• InChI: InChI=1S/C24H27F3N6O3.C21H21F2N5O.C5H11N/c1-2-16-11-18(20(35)12-19(16)34)21-30-31-22(23(36)29-14-24(25,26)27)33(21)17-5-3-15(4-6-17)13-32-9-7-28-8-10-32;1-12-14(7-5-8-16(12)22)18-17(23)19-15(10-25-18)20(27-21(26-19)29-2)28-9-4-3-6-13(24)11-28;1-6-4-2-3-5-6/h3-6,11-12,28,34-35H,2,7-10,13-14H2,1H3,(H,29,36);3-5,7-8,10,13H,6,9,11,24H2,1-2H3;2-5H2,1H3
• InChIKey: BZTDGKLLAYOGET-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 195.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.09
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine?

The IUPAC name of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine (CID 176552291) is 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine.

What is the SMILES notation for 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine?

The canonical SMILES for 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine is CCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.CN1CCCC1.COc1nc(N2CC=CCC(N)C2)c2cnc(-c3cccc(F)c3C)c(F)c2n1.

What is the InChIKey of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine?

The InChIKey is BZTDGKLLAYOGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3.C21H21F2N5O.C5H11N/c1-2-16-11-18(20(35)12-19(16)34)21-30-31-22(23(36)29-14-24(25,26)27)33(21)17-5-3-15(4-6-17)13-32-9-7-28-8-10-32;1-12-14(7-5-8-16(12)22)18-17(23)19-15(10-25-18)20(27-21(26-19)29-2)28-9-4-3-6-13(24)11-28;1-6-4-2-3-5-6/h3-6,11-12,28,34-35H,2,7-10,13-14H2,1H3,(H,29,36);3-5,7-8,10,13H,6,9,11,24H2,1-2H3;2-5H2,1H3.

What are the key properties of 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine?

5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine has a molecular weight of 987.09 g/mol, XLogP of 6.70, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;1-[8-fluoro-7-(3-fluoro-2-methylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,4,7-tetrahydroazepin-3-amine;1-methylpyrrolidine is sourced from PubChem (CID 176552291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).