4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide

C24H18F2N4O2S — CID 175679745

About 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide

4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide (PubChem CID 175679745) has the molecular formula C24H18F2N4O2S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide
• PubChem CID: 175679745
• Molecular Formula: C24H18F2N4O2S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.11
• IUPAC Name: 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(CC#N)ccc1C(=O)Nc1ncc(C#CC2CC2)s1
• InChI: InChI=1S/C24H18F2N4O2S/c1-32-21-13-28-20(22(25)26)11-19(21)18-10-15(8-9-27)5-7-17(18)23(31)30-24-29-12-16(33-24)6-4-14-2-3-14/h5,7,10-14,22H,2-3,8H2,1H3,(H,29,30,31)
• InChIKey: QHRDEAMIZFRASP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide?

The IUPAC name of 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide (CID 175679745) is 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide.

What is the SMILES notation for 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide?

The canonical SMILES for 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide is COc1cnc(C(F)F)cc1-c1cc(CC#N)ccc1C(=O)Nc1ncc(C#CC2CC2)s1.

What is the InChIKey of 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide?

The InChIKey is QHRDEAMIZFRASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O2S/c1-32-21-13-28-20(22(25)26)11-19(21)18-10-15(8-9-27)5-7-17(18)23(31)30-24-29-12-16(33-24)6-4-14-2-3-14/h5,7,10-14,22H,2-3,8H2,1H3,(H,29,30,31).

What are the key properties of 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide?

4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide has a molecular weight of 464.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide is sourced from PubChem (CID 175679745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).