1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole

C25H23F4N7O2 — CID 143480090

IUPAC1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole
SMILESC/C=C\C(=C/C=C/c1c(C)cn2ncnc(N)c12)NC(=O)Nc1cc(C(F)(F)F)ccc1F.c1cocn1
InChIInChI=1S/C22H20F4N6O.C3H3NO/c1-3-5-15(6-4-7-16-13(2)11-32-19(16)20(27)28-12-29-32)30-21(33)31-18-10-14(22(24,25)26)8-9-17(18)23;1-2-5-3-4-1/h3-12H,1-2H3,(H2,27,28,29)(H2,30,31,33);1-3H/b5-3-,7-4+,15-6+;
InChIKeySNEIYKQYCIRNTM-XWNLIEHVSA-N
MW529.50 g/mol
LogP5.75
Rot. Bonds5

About 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole

1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole (PubChem CID 143480090) has the molecular formula C25H23F4N7O2 and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole.

Molecular Properties

Compound Name1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole
PubChem CID143480090
Molecular FormulaC25H23F4N7O2
Molecular Weight529.50 g/mol
Exact Mass529.18
IUPAC Name1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole
SMILESC/C=C\C(=C/C=C/c1c(C)cn2ncnc(N)c12)NC(=O)Nc1cc(C(F)(F)F)ccc1F.c1cocn1
InChIInChI=1S/C22H20F4N6O.C3H3NO/c1-3-5-15(6-4-7-16-13(2)11-32-19(16)20(27)28-12-29-32)30-21(33)31-18-10-14(22(24,25)26)8-9-17(18)23;1-2-5-3-4-1/h3-12H,1-2H3,(H2,27,28,29)(H2,30,31,33);1-3H/b5-3-,7-4+,15-6+;
InChIKeySNEIYKQYCIRNTM-XWNLIEHVSA-N
XLogP5.75
TPSA123.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole?
The IUPAC name of 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole (CID 143480090) is 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole.
What is the SMILES notation for 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole?
The canonical SMILES for 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole is C/C=C\C(=C/C=C/c1c(C)cn2ncnc(N)c12)NC(=O)Nc1cc(C(F)(F)F)ccc1F.c1cocn1.
What is the InChIKey of 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole?
The InChIKey is SNEIYKQYCIRNTM-XWNLIEHVSA-N. The full InChI is InChI=1S/C22H20F4N6O.C3H3NO/c1-3-5-15(6-4-7-16-13(2)11-32-19(16)20(27)28-12-29-32)30-21(33)31-18-10-14(22(24,25)26)8-9-17(18)23;1-2-5-3-4-1/h3-12H,1-2H3,(H2,27,28,29)(H2,30,31,33);1-3H/b5-3-,7-4+,15-6+;.
What are the key properties of 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole?
1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole has a molecular weight of 529.50 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,5Z)-1-(4-amino-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)hepta-1,3,5-trien-4-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1,3-oxazole is sourced from PubChem (CID 143480090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).