3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide

C28H22FN5O3S — CID 172616453

About 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide

3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (PubChem CID 172616453) has the molecular formula C28H22FN5O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
• PubChem CID: 172616453
• Molecular Formula: C28H22FN5O3S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.14
• IUPAC Name: 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
• SMILES: Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCc3ccn4ccnc4c3)cc2C#Cc2ccc(F)cc2)n1
• InChI: InChI=1S/C28H22FN5O3S/c1-33-13-11-25(32-33)19-38(36,37)26-9-6-23(17-22(26)5-2-20-3-7-24(29)8-4-20)28(35)31-18-21-10-14-34-15-12-30-27(34)16-21/h3-4,6-17H,18-19H2,1H3,(H,31,35)
• InChIKey: XBZYVIKKOXYLCI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 98.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?

The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide (CID 172616453) is 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide.

What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?

The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide is Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCc3ccn4ccnc4c3)cc2C#Cc2ccc(F)cc2)n1.

What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?

The InChIKey is XBZYVIKKOXYLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c1-33-13-11-25(32-33)19-38(36,37)26-9-6-23(17-22(26)5-2-20-3-7-24(29)8-4-20)28(35)31-18-21-10-14-34-15-12-30-27(34)16-21/h3-4,6-17H,18-19H2,1H3,(H,31,35).

What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide?

3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide has a molecular weight of 527.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-fluorophenyl)ethynyl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide is sourced from PubChem (CID 172616453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).