2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride

C32H32Cl2F3N5O3 — CID 177344920

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride (PubChem CID 177344920) has the molecular formula C32H32Cl2F3N5O3 and a molecular weight of 662.54 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
• PubChem CID: 177344920
• Molecular Formula: C32H32Cl2F3N5O3
• Molecular Weight: 662.54 g/mol
• Exact Mass: 661.18
• IUPAC Name: 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
• SMILES: COC1CN(c2nc(-c3cccc(C(F)(F)F)c3)nc3cc(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)ccc23)C1.Cl
• InChI: InChI=1S/C32H31ClF3N5O3.ClH/c1-31(2,3)30(43)37-15-18-8-11-25(33)24(12-18)29(42)38-21-9-10-23-26(14-21)39-27(40-28(23)41-16-22(17-41)44-4)19-6-5-7-20(13-19)32(34,35)36;/h5-14,22H,15-17H2,1-4H3,(H,37,43)(H,38,42);1H
• InChIKey: IVDLBISSWKNCJL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride?

The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride (CID 177344920) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride.

What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride?

The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride is COC1CN(c2nc(-c3cccc(C(F)(F)F)c3)nc3cc(NC(=O)c4cc(CNC(=O)C(C)(C)C)ccc4Cl)ccc23)C1.Cl.

What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride?

The InChIKey is IVDLBISSWKNCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N5O3.ClH/c1-31(2,3)30(43)37-15-18-8-11-25(33)24(12-18)29(42)38-21-9-10-23-26(14-21)39-27(40-28(23)41-16-22(17-41)44-4)19-6-5-7-20(13-19)32(34,35)36;/h5-14,22H,15-17H2,1-4H3,(H,37,43)(H,38,42);1H.

What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride?

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride has a molecular weight of 662.54 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 177344920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).