(E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide

C31H28ClN7O3 — CID 177179278

About (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide

(E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide (PubChem CID 177179278) has the molecular formula C31H28ClN7O3 and a molecular weight of 582.06 g/mol. Its IUPAC name is (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide
• PubChem CID: 177179278
• Molecular Formula: C31H28ClN7O3
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.19
• IUPAC Name: (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide
• SMILES: CCOc1cc2nc(CC)c(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CCl
• InChI: InChI=1S/C31H28ClN7O3/c1-4-24-23(17-33)31(22-15-26(38-30(40)7-6-11-32)28(41-5-2)16-25(22)37-24)36-20-8-9-27(19(3)13-20)42-21-10-12-39-29(14-21)34-18-35-39/h6-10,12-16,18H,4-5,11H2,1-3H3,(H,36,37)(H,38,40)/b7-6+
• InChIKey: TZUUUAISPBPKMZ-VOTSOKGWSA-N
• XLogP: 6.69
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide (CID 177179278) is (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CCl.

What is the InChIKey of (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide?

The InChIKey is TZUUUAISPBPKMZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H28ClN7O3/c1-4-24-23(17-33)31(22-15-26(38-30(40)7-6-11-32)28(41-5-2)16-25(22)37-24)36-20-8-9-27(19(3)13-20)42-21-10-12-39-29(14-21)34-18-35-39/h6-10,12-16,18H,4-5,11H2,1-3H3,(H,36,37)(H,38,40)/b7-6+.

What are the key properties of (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide?

(E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide has a molecular weight of 582.06 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide is sourced from PubChem (CID 177179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).