3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide

C35H35F4N5O6 — CID 163362804

About 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide

3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 163362804) has the molecular formula C35H35F4N5O6 and a molecular weight of 697.69 g/mol. Its IUPAC name is 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 163362804
• Molecular Formula: C35H35F4N5O6
• Molecular Weight: 697.69 g/mol
• Exact Mass: 697.25
• IUPAC Name: 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide
• SMILES: CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCC3CN(C)C3)cc(C(F)(F)F)c2)c(F)c1-c1c[nH]c(=O)cc1OCC
• InChI: InChI=1S/C35H35F4N5O6/c1-4-49-27-12-29(45)40-15-25(27)24-7-6-20(33(36)32(24)26-16-41-30(46)13-28(26)50-5-2)10-31(47)43-23-9-21(8-22(11-23)35(37,38)39)34(48)42-14-19-17-44(3)18-19/h6-9,11-13,15-16,19H,4-5,10,14,17-18H2,1-3H3,(H,40,45)(H,41,46)(H,42,48)(H,43,47)
• InChIKey: FGPCMKBWGOTPCV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 145.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide (CID 163362804) is 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCC3CN(C)C3)cc(C(F)(F)F)c2)c(F)c1-c1c[nH]c(=O)cc1OCC.

What is the InChIKey of 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide?

The InChIKey is FGPCMKBWGOTPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O6/c1-4-49-27-12-29(45)40-15-25(27)24-7-6-20(33(36)32(24)26-16-41-30(46)13-28(26)50-5-2)10-31(47)43-23-9-21(8-22(11-23)35(37,38)39)34(48)42-14-19-17-44(3)18-19/h6-9,11-13,15-16,19H,4-5,10,14,17-18H2,1-3H3,(H,40,45)(H,41,46)(H,42,48)(H,43,47).

What are the key properties of 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide?

3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 697.69 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3,4-bis(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[(1-methylazetidin-3-yl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163362804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).