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

C24H24F3N9O — CID 126484274

IUPAC2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1
InChIInChI=1S/C24H24F3N9O/c1-34-10-12-35(13-11-34)15-21(37)31-20-14-16(7-8-28-20)29-23-18-5-3-9-36(18)33-22(32-23)17-4-2-6-19(30-17)24(25,26)27/h2-9,14H,10-13,15H2,1H3,(H2,28,29,31,32,33,37)
InChIKeyQAEVGEGQUQSDLH-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.13
Rot. Bonds6

About 2-(4-methylpiperazin-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-methylpiperazin-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 126484274) has the molecular formula C24H24F3N9O and a molecular weight of 511.51 g/mol. Its IUPAC name is 2-(4-methylpiperazin-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-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID126484274
Molecular FormulaC24H24F3N9O
Molecular Weight511.51 g/mol
Exact Mass511.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1
InChIInChI=1S/C24H24F3N9O/c1-34-10-12-35(13-11-34)15-21(37)31-20-14-16(7-8-28-20)29-23-18-5-3-9-36(18)33-22(32-23)17-4-2-6-19(30-17)24(25,26)27/h2-9,14H,10-13,15H2,1H3,(H2,28,29,31,32,33,37)
InChIKeyQAEVGEGQUQSDLH-UHFFFAOYSA-N
XLogP3.13
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-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-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 126484274) is 2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is CN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-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 QAEVGEGQUQSDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O/c1-34-10-12-35(13-11-34)15-21(37)31-20-14-16(7-8-28-20)29-23-18-5-3-9-36(18)33-22(32-23)17-4-2-6-19(30-17)24(25,26)27/h2-9,14H,10-13,15H2,1H3,(H2,28,29,31,32,33,37).
What are the key properties of 2-(4-methylpiperazin-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-methylpiperazin-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 511.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-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 126484274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).