1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea

C23H19F5N6O2 — CID 71260043

IUPAC1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea
SMILESCC(O)c1cc(-c2ccc(N(C)C(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C23H19F5N6O2/c1-11(35)19-9-14(20-21(29)30-10-31-34(19)20)12-3-6-18(16(25)7-12)33(2)22(36)32-17-8-13(23(26,27)28)4-5-15(17)24/h3-11,35H,1-2H3,(H,32,36)(H2,29,30,31)
InChIKeyFVLLQNKHQQEUAY-UHFFFAOYSA-N
MW506.44 g/mol
LogP5.00
Rot. Bonds4

About 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea

1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea (PubChem CID 71260043) has the molecular formula C23H19F5N6O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea
PubChem CID71260043
Molecular FormulaC23H19F5N6O2
Molecular Weight506.44 g/mol
Exact Mass506.15
IUPAC Name1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea
SMILESCC(O)c1cc(-c2ccc(N(C)C(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C23H19F5N6O2/c1-11(35)19-9-14(20-21(29)30-10-31-34(19)20)12-3-6-18(16(25)7-12)33(2)22(36)32-17-8-13(23(26,27)28)4-5-15(17)24/h3-11,35H,1-2H3,(H,32,36)(H2,29,30,31)
InChIKeyFVLLQNKHQQEUAY-UHFFFAOYSA-N
XLogP5.00
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea with MolForge

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Related Compounds

1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
1-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59231938
1-[4-[4-amino-7-(2-bromoacetyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232168
1-[4-[4-amino-7-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232064
4-[4-amino-5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 66656563
1-[4-[4-amino-7-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 163796183
1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232119
1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90855043
(1S)-1-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethanol
CID 124674969
1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87086915
1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 23652469
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea?
The IUPAC name of 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea (CID 71260043) is 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea is CC(O)c1cc(-c2ccc(N(C)C(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn12.
What is the InChIKey of 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea?
The InChIKey is FVLLQNKHQQEUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N6O2/c1-11(35)19-9-14(20-21(29)30-10-31-34(19)20)12-3-6-18(16(25)7-12)33(2)22(36)32-17-8-13(23(26,27)28)4-5-15(17)24/h3-11,35H,1-2H3,(H,32,36)(H2,29,30,31).
What are the key properties of 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea?
1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea has a molecular weight of 506.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea is sourced from PubChem (CID 71260043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).