acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone

C28H28ClFN8O4 — CID 174227078

About acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone

acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone (PubChem CID 174227078) has the molecular formula C28H28ClFN8O4 and a molecular weight of 595.04 g/mol. Its IUPAC name is acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 174227078
• Molecular Formula: C28H28ClFN8O4
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.19
• IUPAC Name: acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)O.Cc1cc(Nc2ncnn3ccc(C4CCN(C(=O)C(F)Cl)CC4)c23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C26H24ClFN8O2.C2H4O2/c1-16-12-18(2-3-21(16)38-19-6-10-35-22(13-19)29-14-31-35)33-25-23-20(7-11-36(23)32-15-30-25)17-4-8-34(9-5-17)26(37)24(27)28;1-2(3)4/h2-3,6-7,10-15,17,24H,4-5,8-9H2,1H3,(H,30,32,33);1H3,(H,3,4)
• InChIKey: VBBDUZGQUZPYBJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 139.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone (CID 174227078) is acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone is CC(=O)O.Cc1cc(Nc2ncnn3ccc(C4CCN(C(=O)C(F)Cl)CC4)c23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone?

The InChIKey is VBBDUZGQUZPYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN8O2.C2H4O2/c1-16-12-18(2-3-21(16)38-19-6-10-35-22(13-19)29-14-31-35)33-25-23-20(7-11-36(23)32-15-30-25)17-4-8-34(9-5-17)26(37)24(27)28;1-2(3)4/h2-3,6-7,10-15,17,24H,4-5,8-9H2,1H3,(H,30,32,33);1H3,(H,3,4).

What are the key properties of acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone?

acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 595.04 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 174227078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).