7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H17F4N9 — CID 134608150

IUPAC7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(c1cn(-c2ccccc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C22H17F4N9/c1-2-13(16-10-34(33-32-16)17-6-4-3-5-15(17)23)18-7-14(19-20(27)30-11-31-35(18)19)12-8-28-21(29-9-12)22(24,25)26/h3-11,13H,2H2,1H3,(H2,27,30,31)
InChIKeyVQLONJOHZYCKTM-UHFFFAOYSA-N
MW483.43 g/mol
LogP4.05
Rot. Bonds5

About 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608150) has the molecular formula C22H17F4N9 and a molecular weight of 483.43 g/mol. Its IUPAC name is 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID134608150
Molecular FormulaC22H17F4N9
Molecular Weight483.43 g/mol
Exact Mass483.15
IUPAC Name7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(c1cn(-c2ccccc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C22H17F4N9/c1-2-13(16-10-34(33-32-16)17-6-4-3-5-15(17)23)18-7-14(19-20(27)30-11-31-35(18)19)12-8-28-21(29-9-12)22(24,25)26/h3-11,13H,2H2,1H3,(H2,27,30,31)
InChIKeyVQLONJOHZYCKTM-UHFFFAOYSA-N
XLogP4.05
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608150) is 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC(c1cn(-c2ccccc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.
What is the InChIKey of 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VQLONJOHZYCKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N9/c1-2-13(16-10-34(33-32-16)17-6-4-3-5-15(17)23)18-7-14(19-20(27)30-11-31-35(18)19)12-8-28-21(29-9-12)22(24,25)26/h3-11,13H,2H2,1H3,(H2,27,30,31).
What are the key properties of 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 483.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).