2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole

C43H38F2N21S+ — CID 123481644

About 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole

2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole (PubChem CID 123481644) has the molecular formula C43H38F2N21S+ and a molecular weight of 918.99 g/mol. Its IUPAC name is 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
• PubChem CID: 123481644
• Molecular Formula: C43H38F2N21S+
• Molecular Weight: 918.99 g/mol
• Exact Mass: 918.33
• IUPAC Name: 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
• SMILES: CCC1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1ccn(Cn2c[n+]3c(n2)C(CC)N(c2ccn(C)n2)c2nc(-c4cn(C)nc4-c4nccs4)ncc2-3)n1
• InChI: InChI=1S/C43H38F2N21S/c1-6-29-41-54-52-23(3)64(41)32-19-48-37(26-17-49-53-35(26)25-9-8-24(44)16-28(25)45)50-40(32)65(29)34-11-14-61(56-34)21-62-22-63-31-18-47-38(27-20-60(5)57-36(27)43-46-12-15-67-43)51-39(31)66(30(7-2)42(63)58-62)33-10-13-59(4)55-33/h8-20,22,29-30H,6-7,21H2,1-5H3,(H,49,53)/q+1
• InChIKey: INLMLHQVDLQPQZ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 205.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.99
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?

The IUPAC name of 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole (CID 123481644) is 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole.

What is the SMILES notation for 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?

The canonical SMILES for 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole is CCC1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1ccn(Cn2c[n+]3c(n2)C(CC)N(c2ccn(C)n2)c2nc(-c4cn(C)nc4-c4nccs4)ncc2-3)n1.

What is the InChIKey of 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?

The InChIKey is INLMLHQVDLQPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F2N21S/c1-6-29-41-54-52-23(3)64(41)32-19-48-37(26-17-49-53-35(26)25-9-8-24(44)16-28(25)45)50-40(32)65(29)34-11-14-61(56-34)21-62-22-63-31-18-47-38(27-20-60(5)57-36(27)43-46-12-15-67-43)51-39(31)66(30(7-2)42(63)58-62)33-10-13-59(4)55-33/h8-20,22,29-30H,6-7,21H2,1-5H3,(H,49,53)/q+1.

What are the key properties of 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole?

2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole has a molecular weight of 918.99 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 123481644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).