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

C22H12F4N8O — CID 134608148

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

4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608148) has the molecular formula C22H12F4N8O and a molecular weight of 480.39 g/mol. Its IUPAC name is 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• PubChem CID: 134608148
• Molecular Formula: C22H12F4N8O
• Molecular Weight: 480.39 g/mol
• Exact Mass: 480.11
• IUPAC Name: 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• SMILES: N#Cc1c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn2c1Cc1cc(-c2ccccc2F)no1
• InChI: InChI=1S/C22H12F4N8O/c23-15-4-2-1-3-13(15)16-5-12(35-33-16)6-17-14(7-27)18(19-20(28)31-10-32-34(17)19)11-8-29-21(30-9-11)22(24,25)26/h1-5,8-10H,6H2,(H2,28,31,32)
• InChIKey: ABBVLSDKXIAUGK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 131.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.39
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The IUPAC name of 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608148) is 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-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-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is N#Cc1c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn2c1Cc1cc(-c2ccccc2F)no1.

What is the InChIKey of 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The InChIKey is ABBVLSDKXIAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N8O/c23-15-4-2-1-3-13(15)16-5-12(35-33-16)6-17-14(7-27)18(19-20(28)31-10-32-34(17)19)11-8-29-21(30-9-11)22(24,25)26/h1-5,8-10H,6H2,(H2,28,31,32).

What are the key properties of 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 480.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).