(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide

C34H33ClFN5O5 — CID 146255755

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide (PubChem CID 146255755) has the molecular formula C34H33ClFN5O5 and a molecular weight of 646.12 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
• PubChem CID: 146255755
• Molecular Formula: C34H33ClFN5O5
• Molecular Weight: 646.12 g/mol
• Exact Mass: 645.22
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
• SMILES: C[C@H](O)N(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)ccc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc12
• InChI: InChI=1S/C34H33ClFN5O5/c1-21(42)41(2)13-4-7-31(43)40-34-30(46-26-12-14-44-20-26)11-9-27-32(23(17-37)18-38-33(27)34)39-25-8-10-29(28(35)16-25)45-19-22-5-3-6-24(36)15-22/h3-11,15-16,18,21,26,42H,12-14,19-20H2,1-2H3,(H,38,39)(H,40,43)/b7-4+/t21-,26-/m0/s1
• InChIKey: RHAPAQHQMRAZHL-FQOOBEDMSA-N
• XLogP: 6.15
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.12
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide (CID 146255755) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide is C[C@H](O)N(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)ccc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc12.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

The InChIKey is RHAPAQHQMRAZHL-FQOOBEDMSA-N. The full InChI is InChI=1S/C34H33ClFN5O5/c1-21(42)41(2)13-4-7-31(43)40-34-30(46-26-12-14-44-20-26)11-9-27-32(23(17-37)18-38-33(27)34)39-25-8-10-29(28(35)16-25)45-19-22-5-3-6-24(36)15-22/h3-11,15-16,18,21,26,42H,12-14,19-20H2,1-2H3,(H,38,39)(H,40,43)/b7-4+/t21-,26-/m0/s1.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide has a molecular weight of 646.12 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-8-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide is sourced from PubChem (CID 146255755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).