1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C28H28F4N8O4S — CID 163885531

About 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 163885531) has the molecular formula C28H28F4N8O4S and a molecular weight of 648.64 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 163885531
• Molecular Formula: C28H28F4N8O4S
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.19
• IUPAC Name: 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: CS(=O)(=O)N1CCN(Cc2c(CC=O)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C28H28F4N8O4S/c1-45(43,44)39-11-9-38(10-12-39)15-23-20(8-13-41)24(25-26(33)34-16-35-40(23)25)17-2-5-19(6-3-17)36-27(42)37-22-14-18(28(30,31)32)4-7-21(22)29/h2-7,13-14,16H,8-12,15H2,1H3,(H2,33,34,35)(H2,36,37,42)
• InChIKey: PWZRSLCQMJSKME-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 155.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 163885531) is 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CS(=O)(=O)N1CCN(Cc2c(CC=O)c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c3c(N)ncnn23)CC1.

What is the InChIKey of 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is PWZRSLCQMJSKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O4S/c1-45(43,44)39-11-9-38(10-12-39)15-23-20(8-13-41)24(25-26(33)34-16-35-40(23)25)17-2-5-19(6-3-17)36-27(42)37-22-14-18(28(30,31)32)4-7-21(22)29/h2-7,13-14,16H,8-12,15H2,1H3,(H2,33,34,35)(H2,36,37,42).

What are the key properties of 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 648.64 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(2-oxoethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163885531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).