3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H21F3N6O2 — CID 24827165

About 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 24827165) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 24827165
• Molecular Formula: C26H21F3N6O2
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.17
• IUPAC Name: 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(NC(=O)N(C)C)cccn12
• InChI: InChI=1S/C26H21F3N6O2/c1-16-6-7-18(24(36)33-22-14-19(10-11-30-22)26(27,28)29)13-17(16)8-9-20-15-31-23-21(5-4-12-35(20)23)32-25(37)34(2)3/h4-7,10-15H,1-3H3,(H,32,37)(H,30,33,36)
• InChIKey: WWHDAFIJLNEOIP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
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 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 24827165) is 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(NC(=O)N(C)C)cccn12.

What is the InChIKey of 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is WWHDAFIJLNEOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-16-6-7-18(24(36)33-22-14-19(10-11-30-22)26(27,28)29)13-17(16)8-9-20-15-31-23-21(5-4-12-35(20)23)32-25(37)34(2)3/h4-7,10-15H,1-3H3,(H,32,37)(H,30,33,36).

What are the key properties of 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 506.49 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 24827165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).