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

C21H14F5N9 — CID 134608152

IUPAC7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C21H14F5N9/c1-10(15-8-34(33-32-15)16-3-2-12(22)4-14(16)23)17-5-13(18-19(27)30-9-31-35(17)18)11-6-28-20(29-7-11)21(24,25)26/h2-10H,1H3,(H2,27,30,31)
InChIKeyLBZUNGRVXZQQBE-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.80
Rot. Bonds4

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

7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608152) has the molecular formula C21H14F5N9 and a molecular weight of 487.40 g/mol. Its IUPAC name is 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID134608152
Molecular FormulaC21H14F5N9
Molecular Weight487.40 g/mol
Exact Mass487.13
IUPAC Name7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C21H14F5N9/c1-10(15-8-34(33-32-15)16-3-2-12(22)4-14(16)23)17-5-13(18-19(27)30-9-31-35(17)18)11-6-28-20(29-7-11)21(24,25)26/h2-10H,1H3,(H2,27,30,31)
InChIKeyLBZUNGRVXZQQBE-UHFFFAOYSA-N
XLogP3.80
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 134608262
7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134608174
5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134608184
7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518596
[[amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium
CID 142379654
4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 134608204
7-[(1S)-1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518581
7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518594
1-[1-(2,5-difluorophenyl)triazol-4-yl]ethanamine
CID 114419303
4-amino-7-[(1R)-1-[1-(2,3-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 134518614
1-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202218
1-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202203

Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608152) is 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-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-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.
What is the InChIKey of 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LBZUNGRVXZQQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N9/c1-10(15-8-34(33-32-15)16-3-2-12(22)4-14(16)23)17-5-13(18-19(27)30-9-31-35(17)18)11-6-28-20(29-7-11)21(24,25)26/h2-10H,1H3,(H2,27,30,31).
What are the key properties of 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 487.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).