ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

C54H57F8N15O11P2 — CID 145221217

About ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (PubChem CID 145221217) has the molecular formula C54H57F8N15O11P2 and a molecular weight of 1306.08 g/mol. Its IUPAC name is ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
• PubChem CID: 145221217
• Molecular Formula: C54H57F8N15O11P2
• Molecular Weight: 1306.08 g/mol
• Exact Mass: 1305.37
• IUPAC Name: ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
• SMILES: CC.CC.COC(=O)C(Nc1cc(C(C)(F)P)nc2ncnn12)c1ccc2c(c1)OC(F)(F)O2.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(OC(C)P)cc1.COC(=O)C(Nc1cc(C)nc2ncnn12)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C17H15F3N5O4P.C17H17F3N5O3P.C16H13F2N5O4.2C2H6/c1-16(18,30)11-6-12(25-15(23-11)21-7-22-25)24-13(14(26)27-2)8-3-4-9-10(5-8)29-17(19,20)28-9;1-9(29)28-11-5-3-10(4-6-11)14(15(26)27-2)24-13-7-12(17(18,19)20)23-16-21-8-22-25(13)16;1-8-5-12(23-15(21-8)19-7-20-23)22-13(14(24)25-2)9-3-4-10-11(6-9)27-16(17,18)26-10;2*1-2/h3-7,13,24H,30H2,1-2H3;3-9,14,24H,29H2,1-2H3;3-7,13,22H,1-2H3;2*1-2H3
• InChIKey: CVOJWUXMPJMHFY-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 290.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.08
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The IUPAC name of ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (CID 145221217) is ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

What is the SMILES notation for ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The canonical SMILES for ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is CC.CC.COC(=O)C(Nc1cc(C(C)(F)P)nc2ncnn12)c1ccc2c(c1)OC(F)(F)O2.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(OC(C)P)cc1.COC(=O)C(Nc1cc(C)nc2ncnn12)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The InChIKey is CVOJWUXMPJMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N5O4P.C17H17F3N5O3P.C16H13F2N5O4.2C2H6/c1-16(18,30)11-6-12(25-15(23-11)21-7-22-25)24-13(14(26)27-2)8-3-4-9-10(5-8)29-17(19,20)28-9;1-9(29)28-11-5-3-10(4-6-11)14(15(26)27-2)24-13-7-12(17(18,19)20)23-16-21-8-22-25(13)16;1-8-5-12(23-15(21-8)19-7-20-23)22-13(14(24)25-2)9-3-4-10-11(6-9)27-16(17,18)26-10;2*1-2/h3-7,13,24H,30H2,1-2H3;3-9,14,24H,29H2,1-2H3;3-7,13,22H,1-2H3;2*1-2H3.

What are the key properties of ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate has a molecular weight of 1306.08 g/mol, XLogP of 9.99, 15 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is sourced from PubChem (CID 145221217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).