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

C27H29F4N7O3 — CID 23653037

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

1-[4-[4-amino-7-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23653037) has the molecular formula C27H29F4N7O3 and a molecular weight of 575.57 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)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-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 23653037
• Molecular Formula: C27H29F4N7O3
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.23
• IUPAC Name: 1-[4-[4-amino-7-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: COCCN(C)Cc1c(COC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn12
• InChI: InChI=1S/C27H29F4N7O3/c1-37(10-11-40-2)13-22-19(14-41-3)23(24-25(32)33-15-34-38(22)24)16-4-7-18(8-5-16)35-26(39)36-21-12-17(27(29,30)31)6-9-20(21)28/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,32,33,34)(H2,35,36,39)
• InChIKey: OCCOUROFXYWPED-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 119.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)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-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23653037) is 1-[4-[4-amino-7-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)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-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)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-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCCN(C)Cc1c(COC)c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn12.

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

The InChIKey is OCCOUROFXYWPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O3/c1-37(10-11-40-2)13-22-19(14-41-3)23(24-25(32)33-15-34-38(22)24)16-4-7-18(8-5-16)35-26(39)36-21-12-17(27(29,30)31)6-9-20(21)28/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,32,33,34)(H2,35,36,39).

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

1-[4-[4-amino-7-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 575.57 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[[2-methoxyethyl(methyl)amino]methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23653037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).