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

C26H22F7N7O3 — CID 59231979

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnn2c(CN3CCOCC3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(OC(F)(F)F)c3)c12
InChIInChI=1S/C26H22F7N7O3/c27-18-3-2-15(25(28,29)30)10-20(18)38-24(41)37-19-4-1-14(9-21(19)43-26(31,32)33)17-11-16(12-39-5-7-42-8-6-39)40-22(17)23(34)35-13-36-40/h1-4,9-11,13H,5-8,12H2,(H2,34,35,36)(H2,37,38,41)
InChIKeyCEGKINUZQYTWNE-UHFFFAOYSA-N
MW613.49 g/mol
LogP5.51
Rot. Bonds6

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 59231979) has the molecular formula C26H22F7N7O3 and a molecular weight of 613.49 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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID59231979
Molecular FormulaC26H22F7N7O3
Molecular Weight613.49 g/mol
Exact Mass613.17
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnn2c(CN3CCOCC3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(OC(F)(F)F)c3)c12
InChIInChI=1S/C26H22F7N7O3/c27-18-3-2-15(25(28,29)30)10-20(18)38-24(41)37-19-4-1-14(9-21(19)43-26(31,32)33)17-11-16(12-39-5-7-42-8-6-39)40-22(17)23(34)35-13-36-40/h1-4,9-11,13H,5-8,12H2,(H2,34,35,36)(H2,37,38,41)
InChIKeyCEGKINUZQYTWNE-UHFFFAOYSA-N
XLogP5.51
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.49
LogP ≤ 55.51
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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 59231979) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(OC(F)(F)F)c3)c12.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is CEGKINUZQYTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N7O3/c27-18-3-2-15(25(28,29)30)10-20(18)38-24(41)37-19-4-1-14(9-21(19)43-26(31,32)33)17-11-16(12-39-5-7-42-8-6-39)40-22(17)23(34)35-13-36-40/h1-4,9-11,13H,5-8,12H2,(H2,34,35,36)(H2,37,38,41).
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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 613.49 g/mol, XLogP of 5.51, 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-(trifluoromethoxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59231979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).