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

C26H25F3N6O3S — CID 178081461

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

N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 178081461) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 178081461
• Molecular Formula: C26H25F3N6O3S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(N2CCCC(F)C2=O)ncc1C(=O)NC1=NN(C)C(C#CC2CC2)S1
• InChI: InChI=1S/C26H25F3N6O3S/c1-34-22(8-7-14-5-6-14)39-26(33-34)32-24(36)17-12-31-21(35-9-3-4-18(27)25(35)37)11-15(17)16-10-19(23(28)29)30-13-20(16)38-2/h10-14,18,22-23H,3-6,9H2,1-2H3,(H,32,33,36)
• InChIKey: QKLYJOMFYWVCJI-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 100.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide (CID 178081461) is N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(N2CCCC(F)C2=O)ncc1C(=O)NC1=NN(C)C(C#CC2CC2)S1.

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

The InChIKey is QKLYJOMFYWVCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-34-22(8-7-14-5-6-14)39-26(33-34)32-24(36)17-12-31-21(35-9-3-4-18(27)25(35)37)11-15(17)16-10-19(23(28)29)30-13-20(16)38-2/h10-14,18,22-23H,3-6,9H2,1-2H3,(H,32,33,36).

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

N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 178081461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).