1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C26H25F4N7O3 — CID 59232110

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F4N7O3/c1-39-22-10-15(2-5-21(22)35-25(38)34-16-3-4-20(27)19(11-16)26(28,29)30)18-12-17(13-36-6-8-40-9-7-36)37-23(18)24(31)32-14-33-37/h2-5,10-12,14H,6-9,13H2,1H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyBIFCQHHXSBYZEH-UHFFFAOYSA-N
MW559.52 g/mol
LogP4.62
Rot. Bonds6

About 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 59232110) has the molecular formula C26H25F4N7O3 and a molecular weight of 559.52 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID59232110
Molecular FormulaC26H25F4N7O3
Molecular Weight559.52 g/mol
Exact Mass559.20
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F4N7O3/c1-39-22-10-15(2-5-21(22)35-25(38)34-16-3-4-20(27)19(11-16)26(28,29)30)18-12-17(13-36-6-8-40-9-7-36)37-23(18)24(31)32-14-33-37/h2-5,10-12,14H,6-9,13H2,1H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyBIFCQHHXSBYZEH-UHFFFAOYSA-N
XLogP4.62
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 59232110) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is COc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1NC(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is BIFCQHHXSBYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O3/c1-39-22-10-15(2-5-21(22)35-25(38)34-16-3-4-20(27)19(11-16)26(28,29)30)18-12-17(13-36-6-8-40-9-7-36)37-23(18)24(31)32-14-33-37/h2-5,10-12,14H,6-9,13H2,1H3,(H2,31,32,33)(H2,34,35,38).
What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 559.52 g/mol, XLogP of 4.62, 6 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-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59232110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).