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

C29H32F2N6O3S — CID 177235269

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

6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 177235269) has the molecular formula C29H32F2N6O3S and a molecular weight of 582.68 g/mol. Its IUPAC name is 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide
• PubChem CID: 177235269
• Molecular Formula: C29H32F2N6O3S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.22
• IUPAC Name: 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(N2CCC(C(C)(C)C)CC2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1
• InChI: InChI=1S/C29H32F2N6O3S/c1-29(2,3)17-9-10-37(25(38)11-17)23-13-18(19-12-21(26(30)31)32-15-22(19)40-4)20(14-33-23)27(39)34-28-36-35-24(41-28)8-7-16-5-6-16/h12-17,24,26,35H,5-6,9-11H2,1-4H3,(H,34,36,39)
• InChIKey: MAWZRBFIUAVOQL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 108.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.96
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 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide?

The IUPAC name of 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide (CID 177235269) is 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(N2CCC(C(C)(C)C)CC2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1.

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

The InChIKey is MAWZRBFIUAVOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3S/c1-29(2,3)17-9-10-37(25(38)11-17)23-13-18(19-12-21(26(30)31)32-15-22(19)40-4)20(14-33-23)27(39)34-28-36-35-24(41-28)8-7-16-5-6-16/h12-17,24,26,35H,5-6,9-11H2,1-4H3,(H,34,36,39).

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

6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 582.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butyl-2-oxopiperidin-1-yl)-N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 177235269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).