2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

C25H26F3N9O2 — CID 126484293

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126484293) has the molecular formula C25H26F3N9O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 126484293
• Molecular Formula: C25H26F3N9O2
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: O=C(CN1CCN(CCO)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
• InChI: InChI=1S/C25H26F3N9O2/c26-25(27,28)20-5-1-3-18(31-20)23-33-24(19-4-2-8-37(19)34-23)30-17-6-7-29-21(15-17)32-22(39)16-36-11-9-35(10-12-36)13-14-38/h1-8,15,38H,9-14,16H2,(H2,29,30,32,33,34,39)
• InChIKey: ADPMQZBIFBQBIR-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 123.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 126484293) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is O=C(CN1CCN(CCO)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.

What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is ADPMQZBIFBQBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O2/c26-25(27,28)20-5-1-3-18(31-20)23-33-24(19-4-2-8-37(19)34-23)30-17-6-7-29-21(15-17)32-22(39)16-36-11-9-35(10-12-36)13-14-38/h1-8,15,38H,9-14,16H2,(H2,29,30,32,33,34,39).

What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 541.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126484293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).