4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C23H14F4N8O — CID 134608144

IUPAC4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCC(c1cc(-c2ccccc2F)no1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C23H14F4N8O/c1-11(17-6-16(34-36-17)13-4-2-3-5-15(13)24)19-14(7-28)18(20-21(29)32-10-33-35(19)20)12-8-30-22(31-9-12)23(25,26)27/h2-6,8-11H,1H3,(H2,29,32,33)
InChIKeyKIQXHJJJJIJLNN-UHFFFAOYSA-N
MW494.41 g/mol
LogP4.60
Rot. Bonds4

About 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608144) has the molecular formula C23H14F4N8O and a molecular weight of 494.41 g/mol. Its IUPAC name is 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID134608144
Molecular FormulaC23H14F4N8O
Molecular Weight494.41 g/mol
Exact Mass494.12
IUPAC Name4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCC(c1cc(-c2ccccc2F)no1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C23H14F4N8O/c1-11(17-6-16(34-36-17)13-4-2-3-5-15(13)24)19-14(7-28)18(20-21(29)32-10-33-35(19)20)12-8-30-22(31-9-12)23(25,26)27/h2-6,8-11H,1H3,(H2,29,32,33)
InChIKeyKIQXHJJJJIJLNN-UHFFFAOYSA-N
XLogP4.60
TPSA131.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608144) is 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CC(c1cc(-c2ccccc2F)no1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.
What is the InChIKey of 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is KIQXHJJJJIJLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N8O/c1-11(17-6-16(34-36-17)13-4-2-3-5-15(13)24)19-14(7-28)18(20-21(29)32-10-33-35(19)20)12-8-30-22(31-9-12)23(25,26)27/h2-6,8-11H,1H3,(H2,29,32,33).
What are the key properties of 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 494.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[1-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).