ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one

C31H34N8O5 — CID 170966992

About ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one

ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one (PubChem CID 170966992) has the molecular formula C31H34N8O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one.

Molecular Properties

• Compound Name: ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one
• PubChem CID: 170966992
• Molecular Formula: C31H34N8O5
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.27
• IUPAC Name: ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one
• SMILES: CC.CCC1CN(C(=O)C(O)=C(O)O)CC=C1c1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12
• InChI: InChI=1S/C29H28N8O5.C2H6/c1-3-18-14-35(28(39)26(38)29(40)41)9-7-21(18)22-8-11-37-25(22)27(31-16-33-37)34-19-4-5-23(17(2)12-19)42-20-6-10-36-24(13-20)30-15-32-36;1-2/h4-8,10-13,15-16,18,38,40-41H,3,9,14H2,1-2H3,(H,31,33,34);1-2H3
• InChIKey: SCCWAVVXZIOYJD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 162.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one?

The IUPAC name of ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one (CID 170966992) is ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one.

What is the SMILES notation for ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one?

The canonical SMILES for ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one is CC.CCC1CN(C(=O)C(O)=C(O)O)CC=C1c1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12.

What is the InChIKey of ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one?

The InChIKey is SCCWAVVXZIOYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O5.C2H6/c1-3-18-14-35(28(39)26(38)29(40)41)9-7-21(18)22-8-11-37-25(22)27(31-16-33-37)34-19-4-5-23(17(2)12-19)42-20-6-10-36-24(13-20)30-15-32-36;1-2/h4-8,10-13,15-16,18,38,40-41H,3,9,14H2,1-2H3,(H,31,33,34);1-2H3.

What are the key properties of ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one?

ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one has a molecular weight of 598.66 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[3-ethyl-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]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one is sourced from PubChem (CID 170966992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).