N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide

C31H35ClFN5O4 — CID 123569397

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide (PubChem CID 123569397) has the molecular formula C31H35ClFN5O4 and a molecular weight of 596.10 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide
• PubChem CID: 123569397
• Molecular Formula: C31H35ClFN5O4
• Molecular Weight: 596.10 g/mol
• Exact Mass: 595.24
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide
• SMILES: CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1)CCCCCCO
• InChI: InChI=1S/C31H35ClFN5O4/c1-38(11-4-2-3-5-13-39)12-6-7-30(40)37-28-16-24-27(17-29(28)42-23-10-14-41-20-23)35-19-21(18-34)31(24)36-22-8-9-26(33)25(32)15-22/h6-9,15-17,19,23,39H,2-5,10-14,20H2,1H3,(H,35,36)(H,37,40)/t23-/m0/s1
• InChIKey: IKDLDQJUBYCRRZ-QHCPKHFHSA-N
• XLogP: 5.79
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.10
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide (CID 123569397) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide is CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1)CCCCCCO.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide?

The InChIKey is IKDLDQJUBYCRRZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H35ClFN5O4/c1-38(11-4-2-3-5-13-39)12-6-7-30(40)37-28-16-24-27(17-29(28)42-23-10-14-41-20-23)35-19-21(18-34)31(24)36-22-8-9-26(33)25(32)15-22/h6-9,15-17,19,23,39H,2-5,10-14,20H2,1H3,(H,35,36)(H,37,40)/t23-/m0/s1.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide has a molecular weight of 596.10 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 123569397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).