5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide

C50H46F8N10O6 — CID 158311958

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide (PubChem CID 158311958) has the molecular formula C50H46F8N10O6 and a molecular weight of 1034.97 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide
• PubChem CID: 158311958
• Molecular Formula: C50H46F8N10O6
• Molecular Weight: 1034.97 g/mol
• Exact Mass: 1034.35
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1ccc(F)cc1.Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1ccc(F)cc1
• InChI: InChI=1S/2C25H23F4N5O3/c2*1-13-3-4-15(19-10-18(25(27,28)29)20-22(30)32-12-33-34(19)20)9-17(13)23(36)31-11-24(2,37)21(35)14-5-7-16(26)8-6-14/h2*3-10,12,21,35,37H,11H2,1-2H3,(H,31,36)(H2,30,32,33)
• InChIKey: GNUBCDNMEVUPNE-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 251.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.97
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide (CID 158311958) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide.

What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1ccc(F)cc1.Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1ccc(F)cc1.

What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide?

The InChIKey is GNUBCDNMEVUPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23F4N5O3/c2*1-13-3-4-15(19-10-18(25(27,28)29)20-22(30)32-12-33-34(19)20)9-17(13)23(36)31-11-24(2,37)21(35)14-5-7-16(26)8-6-14/h2*3-10,12,21,35,37H,11H2,1-2H3,(H,31,36)(H2,30,32,33).

What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide has a molecular weight of 1034.97 g/mol, XLogP of 7.32, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylbenzamide is sourced from PubChem (CID 158311958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).