N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide

C24H19F2N7O2S2 — CID 178081466

About N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 178081466) has the molecular formula C24H19F2N7O2S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 178081466
• Molecular Formula: C24H19F2N7O2S2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(-c2cnn(SC)c2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1
• InChI: InChI=1S/C24H19F2N7O2S2/c1-35-20-11-28-19(22(25)26)8-16(20)15-7-18(14-9-29-33(12-14)36-2)27-10-17(15)23(34)30-24-32-31-21(37-24)6-5-13-3-4-13/h7-13,22H,3-4H2,1-2H3,(H,30,32,34)
• InChIKey: KKXAQPCVGCDMEH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.94
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]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide (CID 178081466) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(-c2cnn(SC)c2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1.

What is the InChIKey of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is KKXAQPCVGCDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O2S2/c1-35-20-11-28-19(22(25)26)8-16(20)15-7-18(14-9-29-33(12-14)36-2)27-10-17(15)23(34)30-24-32-31-21(37-24)6-5-13-3-4-13/h7-13,22H,3-4H2,1-2H3,(H,30,32,34).

What are the key properties of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide?

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 4.94, 7 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]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(1-methylsulfanylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 178081466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).