2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide

C32H33F4N5O3 — CID 163322128

About 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide

2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 163322128) has the molecular formula C32H33F4N5O3 and a molecular weight of 611.64 g/mol. Its IUPAC name is 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 163322128
• Molecular Formula: C32H33F4N5O3
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide
• SMILES: CCN1CCN(Cc2cc(F)c(NC(=O)Cc3ccc(-c4cnc5cc(OC)c(OC)cc5c4)nc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H33F4N5O3/c1-4-40-7-9-41(10-8-40)19-23-13-25(33)28(15-24(23)32(34,35)36)39-31(42)11-20-5-6-26(37-17-20)22-12-21-14-29(43-2)30(44-3)16-27(21)38-18-22/h5-6,12-18H,4,7-11,19H2,1-3H3,(H,39,42)
• InChIKey: ZZWZYEZSFZRFRF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide (CID 163322128) is 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide is CCN1CCN(Cc2cc(F)c(NC(=O)Cc3ccc(-c4cnc5cc(OC)c(OC)cc5c4)nc3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?

The InChIKey is ZZWZYEZSFZRFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O3/c1-4-40-7-9-41(10-8-40)19-23-13-25(33)28(15-24(23)32(34,35)36)39-31(42)11-20-5-6-26(37-17-20)22-12-21-14-29(43-2)30(44-3)16-27(21)38-18-22/h5-6,12-18H,4,7-11,19H2,1-3H3,(H,39,42).

What are the key properties of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide?

2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 611.64 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 163322128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).