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

C25H24F3N9O2 — CID 126484419

IUPAC2-(4-acetylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1
InChIInChI=1S/C25H24F3N9O2/c1-16(38)36-12-10-35(11-13-36)15-22(39)32-21-14-17(7-8-29-21)30-24-19-5-3-9-37(19)34-23(33-24)18-4-2-6-20(31-18)25(26,27)28/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32,33,34,39)
InChIKeyZXPAAGMQOKLXGN-UHFFFAOYSA-N
MW539.52 g/mol
LogP3.05
Rot. Bonds6

About 2-(4-acetylpiperazin-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-acetylpiperazin-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 126484419) has the molecular formula C25H24F3N9O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-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 Name2-(4-acetylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID126484419
Molecular FormulaC25H24F3N9O2
Molecular Weight539.52 g/mol
Exact Mass539.20
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1
InChIInChI=1S/C25H24F3N9O2/c1-16(38)36-12-10-35(11-13-36)15-22(39)32-21-14-17(7-8-29-21)30-24-19-5-3-9-37(19)34-23(33-24)18-4-2-6-20(31-18)25(26,27)28/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32,33,34,39)
InChIKeyZXPAAGMQOKLXGN-UHFFFAOYSA-N
XLogP3.05
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-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-acetylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 126484419) is 2-(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is CC(=O)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-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 ZXPAAGMQOKLXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O2/c1-16(38)36-12-10-35(11-13-36)15-22(39)32-21-14-17(7-8-29-21)30-24-19-5-3-9-37(19)34-23(33-24)18-4-2-6-20(31-18)25(26,27)28/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32,33,34,39).
What are the key properties of 2-(4-acetylpiperazin-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-acetylpiperazin-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 539.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-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 126484419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).