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

C25H23F3N6O3S — CID 177235087

About N-[2-(2-cyclopropylethynyl)-2,3-dihydro-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)-2,3-dihydro-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 177235087) has the molecular formula C25H23F3N6O3S and a molecular weight of 544.56 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-fluoro-2-oxopiperidin-1-yl)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-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 177235087
• Molecular Formula: C25H23F3N6O3S
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[2-(2-cyclopropylethynyl)-2,3-dihydro-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=NNC(C#CC2CC2)S1
• InChI: InChI=1S/C25H23F3N6O3S/c1-37-19-12-29-18(22(27)28)9-15(19)14-10-20(34-8-2-3-17(26)24(34)36)30-11-16(14)23(35)31-25-33-32-21(38-25)7-6-13-4-5-13/h9-13,17,21-22,32H,2-5,8H2,1H3,(H,31,33,35)
• InChIKey: MKKQYTFHJYUMGE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 108.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
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)-2,3-dihydro-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)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide (CID 177235087) is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-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)-2,3-dihydro-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)-2,3-dihydro-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=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-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide?

The InChIKey is MKKQYTFHJYUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3S/c1-37-19-12-29-18(22(27)28)9-15(19)14-10-20(34-8-2-3-17(26)24(34)36)30-11-16(14)23(35)31-25-33-32-21(38-25)7-6-13-4-5-13/h9-13,17,21-22,32H,2-5,8H2,1H3,(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-fluoro-2-oxopiperidin-1-yl)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-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluoro-2-oxopiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 177235087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).