acetylene;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

C27H26F3N9O2 — CID 145236111

About acetylene;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

acetylene;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 145236111) has the molecular formula C27H26F3N9O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is acetylene;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 Name: acetylene;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: 145236111
• Molecular Formula: C27H26F3N9O2
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.22
• IUPAC Name: acetylene;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
• SMILES: C#C.CC(=O)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1
• InChI: InChI=1S/C25H24F3N9O2.C2H2/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;1-2/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32,33,34,39);1-2H
• InChIKey: GNKDBRRUPNYOET-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 120.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;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 acetylene;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 145236111) is acetylene;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 acetylene;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 acetylene;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 C#C.CC(=O)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1.

What is the InChIKey of acetylene;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 GNKDBRRUPNYOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O2.C2H2/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;1-2/h2-9,14H,10-13,15H2,1H3,(H2,29,30,32,33,34,39);1-2H.

What are the key properties of acetylene;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?

acetylene;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 565.56 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;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 145236111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).