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

C26H22F2N6O4S — CID 177235176

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

N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide (PubChem CID 177235176) has the molecular formula C26H22F2N6O4S and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 177235176
• Molecular Formula: C26H22F2N6O4S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.14
• IUPAC Name: N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(-n2cccc(OC)c2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1
• InChI: InChI=1S/C26H22F2N6O4S/c1-37-19-4-3-9-34(25(19)36)21-11-15(16-10-18(23(27)28)29-13-20(16)38-2)17(12-30-21)24(35)31-26-33-32-22(39-26)8-7-14-5-6-14/h3-4,9-14,22-23,32H,5-6H2,1-2H3,(H,31,33,35)
• InChIKey: BUAAQDHAPYZAFD-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide (CID 177235176) is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(-n2cccc(OC)c2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1.

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

The InChIKey is BUAAQDHAPYZAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O4S/c1-37-19-4-3-9-34(25(19)36)21-11-15(16-10-18(23(27)28)29-13-20(16)38-2)17(12-30-21)24(35)31-26-33-32-22(39-26)8-7-14-5-6-14/h3-4,9-14,22-23,32H,5-6H2,1-2H3,(H,31,33,35).

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

N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-methoxy-2-oxo-1-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 177235176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).