4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide

C32H31ClFN5O4 — CID 90969944

About 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide

4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide (PubChem CID 90969944) has the molecular formula C32H31ClFN5O4 and a molecular weight of 610.12 g/mol. Its IUPAC name is 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide
• PubChem CID: 90969944
• Molecular Formula: C32H31ClFN5O4
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.24
• IUPAC Name: 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide
• SMILES: [2H]C([2H])([2H])N(CC=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OCCOC)C([2H])([2H])[2H]
• InChI: InChI=1S/C32H31ClFN5O4/c1-39(2)11-5-8-31(40)38-28-16-25-27(17-30(28)42-13-12-41-3)36-19-22(18-35)32(25)37-24-9-10-29(26(33)15-24)43-20-21-6-4-7-23(34)14-21/h4-10,14-17,19H,11-13,20H2,1-3H3,(H,36,37)(H,38,40)/i1D3,2D3
• InChIKey: LCCDGXNKBDUAMX-WFGJKAKNSA-N
• XLogP: 6.30
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
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 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide?

The IUPAC name of 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide (CID 90969944) is 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide.

What is the SMILES notation for 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide?

The canonical SMILES for 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide is [2H]C([2H])([2H])N(CC=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OCCOC)C([2H])([2H])[2H].

What is the InChIKey of 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide?

The InChIKey is LCCDGXNKBDUAMX-WFGJKAKNSA-N. The full InChI is InChI=1S/C32H31ClFN5O4/c1-39(2)11-5-8-31(40)38-28-16-25-27(17-30(28)42-13-12-41-3)36-19-22(18-35)32(25)37-24-9-10-29(26(33)15-24)43-20-21-6-4-7-23(34)14-21/h4-10,14-17,19H,11-13,20H2,1-3H3,(H,36,37)(H,38,40)/i1D3,2D3.

What are the key properties of 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide?

4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide has a molecular weight of 610.12 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide is sourced from PubChem (CID 90969944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).