acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one

C28H26N8O4 — CID 174227075

About acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one

acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one (PubChem CID 174227075) has the molecular formula C28H26N8O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one
• PubChem CID: 174227075
• Molecular Formula: C28H26N8O4
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.21
• IUPAC Name: acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC=C(c2ccn3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)C1.CC(=O)O
• InChI: InChI=1S/C26H22N8O2.C2H4O2/c1-3-24(35)32-9-6-18(14-32)21-8-11-34-25(21)26(28-16-30-34)31-19-4-5-22(17(2)12-19)36-20-7-10-33-23(13-20)27-15-29-33;1-2(3)4/h3-8,10-13,15-16H,1,9,14H2,2H3,(H,28,30,31);1H3,(H,3,4)
• InChIKey: MSQXNMNKUMHVRT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 139.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one?

The IUPAC name of acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one (CID 174227075) is acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one.

What is the SMILES notation for acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one?

The canonical SMILES for acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(c2ccn3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)C1.CC(=O)O.

What is the InChIKey of acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one?

The InChIKey is MSQXNMNKUMHVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2.C2H4O2/c1-3-24(35)32-9-6-18(14-32)21-8-11-34-25(21)26(28-16-30-34)31-19-4-5-22(17(2)12-19)36-20-7-10-33-23(13-20)27-15-29-33;1-2(3)4/h3-8,10-13,15-16H,1,9,14H2,2H3,(H,28,30,31);1H3,(H,3,4).

What are the key properties of acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one?

acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one has a molecular weight of 538.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[3-[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]-2,5-dihydropyrrol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174227075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).