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

C26H25F2N7O4S — CID 178081505

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

6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide (PubChem CID 178081505) has the molecular formula C26H25F2N7O4S and a molecular weight of 569.59 g/mol. Its IUPAC name is 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide
• PubChem CID: 178081505
• Molecular Formula: C26H25F2N7O4S
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.17
• IUPAC Name: 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1C1=C(C(=O)Nc2nnc(C#CC3CC3)s2)CNC(N2CCN(C(C)=O)CC2=O)=C1
• InChI: InChI=1S/C26H25F2N7O4S/c1-14(36)34-7-8-35(23(37)13-34)21-10-16(17-9-19(24(27)28)29-12-20(17)39-2)18(11-30-21)25(38)31-26-33-32-22(40-26)6-5-15-3-4-15/h9-10,12,15,24,30H,3-4,7-8,11,13H2,1-2H3,(H,31,33,38)
• InChIKey: LNXXAYUNFYTICP-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide?

The IUPAC name of 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide (CID 178081505) is 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide is COc1cnc(C(F)F)cc1C1=C(C(=O)Nc2nnc(C#CC3CC3)s2)CNC(N2CCN(C(C)=O)CC2=O)=C1.

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

The InChIKey is LNXXAYUNFYTICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O4S/c1-14(36)34-7-8-35(23(37)13-34)21-10-16(17-9-19(24(27)28)29-12-20(17)39-2)18(11-30-21)25(38)31-26-33-32-22(40-26)6-5-15-3-4-15/h9-10,12,15,24,30H,3-4,7-8,11,13H2,1-2H3,(H,31,33,38).

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

6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-acetyl-2-oxopiperazin-1-yl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-1,2-dihydropyridine-3-carboxamide is sourced from PubChem (CID 178081505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).