2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide

C22H19ClF3N7O2 — CID 139349204

About 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide

2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 139349204) has the molecular formula C22H19ClF3N7O2 and a molecular weight of 505.89 g/mol. Its IUPAC name is 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide
• PubChem CID: 139349204
• Molecular Formula: C22H19ClF3N7O2
• Molecular Weight: 505.89 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide
• SMILES: Nc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H19ClF3N7O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)27)16-8-15(22(24,25)26)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H2,27,30)(H,29,35)(H2,28,31,32)
• InChIKey: GPCHCTOKQCTRKI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 144.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.89
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide (CID 139349204) is 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide is Nc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)c1ccc(Cl)cc1.

What is the InChIKey of 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide?

The InChIKey is GPCHCTOKQCTRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N7O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)27)16-8-15(22(24,25)26)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H2,27,30)(H,29,35)(H2,28,31,32).

What are the key properties of 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide?

2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 505.89 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 139349204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).