1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H16F4N6O2 — CID 69403286

IUPAC1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2c(CO)cn3ncnc(N)c23)cc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H16F4N6O2/c22-15-6-3-13(21(23,24)25)7-16(15)31(20(27)33)14-4-1-11(2-5-14)17-12(9-32)8-30-18(17)19(26)28-10-29-30/h1-8,10,32H,9H2,(H2,27,33)(H2,26,28,29)
InChIKeyMQSDCZJHJSXESD-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69403286) has the molecular formula C21H16F4N6O2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69403286
Molecular FormulaC21H16F4N6O2
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Name1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2c(CO)cn3ncnc(N)c23)cc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H16F4N6O2/c22-15-6-3-13(21(23,24)25)7-16(15)31(20(27)33)14-4-1-11(2-5-14)17-12(9-32)8-30-18(17)19(26)28-10-29-30/h1-8,10,32H,9H2,(H2,27,33)(H2,26,28,29)
InChIKeyMQSDCZJHJSXESD-UHFFFAOYSA-N
XLogP3.85
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69403286) is 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is NC(=O)N(c1ccc(-c2c(CO)cn3ncnc(N)c23)cc1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MQSDCZJHJSXESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2/c22-15-6-3-13(21(23,24)25)7-16(15)31(20(27)33)14-4-1-11(2-5-14)17-12(9-32)8-30-18(17)19(26)28-10-29-30/h1-8,10,32H,9H2,(H2,27,33)(H2,26,28,29).
What are the key properties of 1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 460.39 g/mol, XLogP of 3.85, 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-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69403286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).