N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide

C24H25F5N8O2S — CID 58494456

About N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide

N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide (PubChem CID 58494456) has the molecular formula C24H25F5N8O2S and a molecular weight of 584.58 g/mol. Its IUPAC name is N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide
• PubChem CID: 58494456
• Molecular Formula: C24H25F5N8O2S
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.17
• IUPAC Name: N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide
• SMILES: Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(NS(=O)(=O)CCN4CCC(F)(F)CC4)cc23)n[nH]1
• InChI: InChI=1S/C24H25F5N8O2S/c1-15-12-20(33-32-15)30-21-19-13-18(35-40(38,39)11-10-36-8-6-23(26,27)7-9-36)14-37(19)34-22(31-21)24(28,29)16-2-4-17(25)5-3-16/h2-5,12-14,35H,6-11H2,1H3,(H2,30,31,32,33,34)
• InChIKey: LCHBLFQKZJQWKA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 120.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide?

The IUPAC name of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide (CID 58494456) is N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide.

What is the SMILES notation for N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide?

The canonical SMILES for N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(NS(=O)(=O)CCN4CCC(F)(F)CC4)cc23)n[nH]1.

What is the InChIKey of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide?

The InChIKey is LCHBLFQKZJQWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N8O2S/c1-15-12-20(33-32-15)30-21-19-13-18(35-40(38,39)11-10-36-8-6-23(26,27)7-9-36)14-37(19)34-22(31-21)24(28,29)16-2-4-17(25)5-3-16/h2-5,12-14,35H,6-11H2,1H3,(H2,30,31,32,33,34).

What are the key properties of N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide?

N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide has a molecular weight of 584.58 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide is sourced from PubChem (CID 58494456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).