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

C24H17F4N9 — CID 134608136

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

4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608136) has the molecular formula C24H17F4N9 and a molecular weight of 507.46 g/mol. Its IUPAC name is 4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• PubChem CID: 134608136
• Molecular Formula: C24H17F4N9
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• SMILES: CCC(c1cnn(-c2ccccc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C24H17F4N9/c1-2-15(14-10-34-36(11-14)18-6-4-3-5-17(18)25)20-16(7-29)19(21-22(30)33-12-35-37(20)21)13-8-31-23(32-9-13)24(26,27)28/h3-6,8-12,15H,2H2,1H3,(H2,30,33,35)
• InChIKey: HAHMBFBJDYSEEL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608136) is 4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-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-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CCC(c1cnn(-c2ccccc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

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

The InChIKey is HAHMBFBJDYSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N9/c1-2-15(14-10-34-36(11-14)18-6-4-3-5-17(18)25)20-16(7-29)19(21-22(30)33-12-35-37(20)21)13-8-31-23(32-9-13)24(26,27)28/h3-6,8-12,15H,2H2,1H3,(H2,30,33,35).

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

4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 507.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).