(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide

C35H35ClFN5O6 — CID 146255783

About (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide

(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide (PubChem CID 146255783) has the molecular formula C35H35ClFN5O6 and a molecular weight of 676.15 g/mol. Its IUPAC name is (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
• PubChem CID: 146255783
• Molecular Formula: C35H35ClFN5O6
• Molecular Weight: 676.15 g/mol
• Exact Mass: 675.23
• IUPAC Name: (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
• SMILES: C[C@H](O)N(C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1)[C@H](C)O
• InChI: InChI=1S/C35H35ClFN5O6/c1-21(43)42(22(2)44)11-4-7-34(45)41-31-15-28-30(16-33(31)48-27-10-12-46-20-27)39-18-24(17-38)35(28)40-26-8-9-32(29(36)14-26)47-19-23-5-3-6-25(37)13-23/h3-9,13-16,18,21-22,27,43-44H,10-12,19-20H2,1-2H3,(H,39,40)(H,41,45)/b7-4+/t21-,22-,27-/m0/s1
• InChIKey: QIRQUYGBIFNOPB-MNJZQGBMSA-N
• XLogP: 5.86
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.15
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide (CID 146255783) is (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide is C[C@H](O)N(C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1)[C@H](C)O.

What is the InChIKey of (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

The InChIKey is QIRQUYGBIFNOPB-MNJZQGBMSA-N. The full InChI is InChI=1S/C35H35ClFN5O6/c1-21(43)42(22(2)44)11-4-7-34(45)41-31-15-28-30(16-33(31)48-27-10-12-46-20-27)39-18-24(17-38)35(28)40-26-8-9-32(29(36)14-26)47-19-23-5-3-6-25(37)13-23/h3-9,13-16,18,21-22,27,43-44H,10-12,19-20H2,1-2H3,(H,39,40)(H,41,45)/b7-4+/t21-,22-,27-/m0/s1.

What are the key properties of (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide?

(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide has a molecular weight of 676.15 g/mol, XLogP of 5.86, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide is sourced from PubChem (CID 146255783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).