1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C22H17BrF4N6O2 — CID 66641093

About 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 66641093) has the molecular formula C22H17BrF4N6O2 and a molecular weight of 553.31 g/mol. Its IUPAC name is 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 66641093
• Molecular Formula: C22H17BrF4N6O2
• Molecular Weight: 553.31 g/mol
• Exact Mass: 552.05
• IUPAC Name: 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: COCc1c(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1Br
• InChI: InChI=1S/C22H17BrF4N6O2/c1-35-9-14-17(18-20(28)30-10-31-33(18)19(14)23)11-2-5-13(6-3-11)32(21(29)34)16-8-12(22(25,26)27)4-7-15(16)24/h2-8,10H,9H2,1H3,(H2,29,34)(H2,28,30,31)
• InChIKey: AXJLXABDTDJTIZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 111.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.31
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 66641093) is 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1Br.

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

The InChIKey is AXJLXABDTDJTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF4N6O2/c1-35-9-14-17(18-20(28)30-10-31-33(18)19(14)23)11-2-5-13(6-3-11)32(21(29)34)16-8-12(22(25,26)27)4-7-15(16)24/h2-8,10H,9H2,1H3,(H2,29,34)(H2,28,30,31).

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

1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 553.31 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66641093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).