N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide

C26H22F3N5O — CID 11993289

About N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide

N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide (PubChem CID 11993289) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide
• PubChem CID: 11993289
• Molecular Formula: C26H22F3N5O
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide
• SMILES: CN(C)CC#Cc1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C26H22F3N5O/c1-33(2)14-4-5-19-9-10-20(16-22(19)26(27,28)29)32-24(35)15-18-7-11-21(12-8-18)34-17-31-23-6-3-13-30-25(23)34/h3,6-13,16-17H,14-15H2,1-2H3,(H,32,35)
• InChIKey: IVWOCNVIHWGGMS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?

The IUPAC name of N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide (CID 11993289) is N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide.

What is the SMILES notation for N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?

The canonical SMILES for N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide is CN(C)CC#Cc1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?

The InChIKey is IVWOCNVIHWGGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-33(2)14-4-5-19-9-10-20(16-22(19)26(27,28)29)32-24(35)15-18-7-11-21(12-8-18)34-17-31-23-6-3-13-30-25(23)34/h3,6-13,16-17H,14-15H2,1-2H3,(H,32,35).

What are the key properties of N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide?

N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide has a molecular weight of 477.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide is sourced from PubChem (CID 11993289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).