N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide

C26H22F2N6O4S2 — CID 171490622

About N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide (PubChem CID 171490622) has the molecular formula C26H22F2N6O4S2 and a molecular weight of 584.63 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide
• PubChem CID: 171490622
• Molecular Formula: C26H22F2N6O4S2
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.11
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(-c2ccn(CS(C)(=O)=O)n2)ccc1C(=O)Nc1nnc(C#CC2CC2)s1
• InChI: InChI=1S/C26H22F2N6O4S2/c1-38-22-13-29-21(24(27)28)12-19(22)18-11-16(20-9-10-34(33-20)14-40(2,36)37)6-7-17(18)25(35)30-26-32-31-23(39-26)8-5-15-3-4-15/h6-7,9-13,15,24H,3-4,14H2,1-2H3,(H,30,32,35)
• InChIKey: VKHMMQKIOAZZOV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide (CID 171490622) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide.

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

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide is COc1cnc(C(F)F)cc1-c1cc(-c2ccn(CS(C)(=O)=O)n2)ccc1C(=O)Nc1nnc(C#CC2CC2)s1.

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

The InChIKey is VKHMMQKIOAZZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O4S2/c1-38-22-13-29-21(24(27)28)12-19(22)18-11-16(20-9-10-34(33-20)14-40(2,36)37)6-7-17(18)25(35)30-26-32-31-23(39-26)8-5-15-3-4-15/h6-7,9-13,15,24H,3-4,14H2,1-2H3,(H,30,32,35).

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide has a molecular weight of 584.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[1-(methylsulfonylmethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 171490622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).