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

C22H16F5N9 — CID 134608241

IUPAC7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(c1cn(-c2cc(F)ccc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C22H16F5N9/c1-2-13(16-9-35(34-33-16)18-5-12(23)3-4-15(18)24)17-6-14(19-20(28)31-10-32-36(17)19)11-7-29-21(30-8-11)22(25,26)27/h3-10,13H,2H2,1H3,(H2,28,31,32)
InChIKeyKDIDYDVUAMAHBK-UHFFFAOYSA-N
MW501.42 g/mol
LogP4.19
Rot. Bonds5

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

7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608241) has the molecular formula C22H16F5N9 and a molecular weight of 501.42 g/mol. Its IUPAC name is 7-[1-[1-(2,5-difluorophenyl)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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID134608241
Molecular FormulaC22H16F5N9
Molecular Weight501.42 g/mol
Exact Mass501.14
IUPAC Name7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(c1cn(-c2cc(F)ccc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C22H16F5N9/c1-2-13(16-9-35(34-33-16)18-5-12(23)3-4-15(18)24)17-6-14(19-20(28)31-10-32-36(17)19)11-7-29-21(30-8-11)22(25,26)27/h3-10,13H,2H2,1H3,(H2,28,31,32)
InChIKeyKDIDYDVUAMAHBK-UHFFFAOYSA-N
XLogP4.19
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[1-[1-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608241) is 7-[1-[1-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC(c1cn(-c2cc(F)ccc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.
What is the InChIKey of 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KDIDYDVUAMAHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N9/c1-2-13(16-9-35(34-33-16)18-5-12(23)3-4-15(18)24)17-6-14(19-20(28)31-10-32-36(17)19)11-7-29-21(30-8-11)22(25,26)27/h3-10,13H,2H2,1H3,(H2,28,31,32).
What are the key properties of 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[1-[1-(2,5-difluorophenyl)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 501.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(2,5-difluorophenyl)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 134608241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).