(E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide

C34H34FN7O4S — CID 50939584

About (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide

(E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide (PubChem CID 50939584) has the molecular formula C34H34FN7O4S and a molecular weight of 655.76 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
• PubChem CID: 50939584
• Molecular Formula: C34H34FN7O4S
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.24
• IUPAC Name: (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2cc1NC(=O)/C=C/CN(C)CCS(C)(=O)=O
• InChI: InChI=1S/C34H34FN7O4S/c1-4-46-32-18-29-28(17-30(32)40-33(43)9-6-12-41(2)13-14-47(3,44)45)34(25(19-36)20-37-29)39-27-10-11-31-24(16-27)21-38-42(31)22-23-7-5-8-26(35)15-23/h5-11,15-18,20-21H,4,12-14,22H2,1-3H3,(H,37,39)(H,40,43)/b9-6+
• InChIKey: PSBOUUYSONRMGO-RMKNXTFCSA-N
• XLogP: 5.26
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	5.26
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 (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide?

The IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide (CID 50939584) is (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide.

What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide?

The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2cc1NC(=O)/C=C/CN(C)CCS(C)(=O)=O.

What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide?

The InChIKey is PSBOUUYSONRMGO-RMKNXTFCSA-N. The full InChI is InChI=1S/C34H34FN7O4S/c1-4-46-32-18-29-28(17-30(32)40-33(43)9-6-12-41(2)13-14-47(3,44)45)34(25(19-36)20-37-29)39-27-10-11-31-24(16-27)21-38-42(31)22-23-7-5-8-26(35)15-23/h5-11,15-18,20-21H,4,12-14,22H2,1-3H3,(H,37,39)(H,40,43)/b9-6+.

What are the key properties of (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide?

(E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide has a molecular weight of 655.76 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide is sourced from PubChem (CID 50939584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).