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

C27H23F2N5O4S — CID 175679768

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 175679768) has the molecular formula C27H23F2N5O4S and a molecular weight of 551.58 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 175679768
• Molecular Formula: C27H23F2N5O4S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.14
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(C#CC2(O)CCOCC2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1
• InChI: InChI=1S/C27H23F2N5O4S/c1-37-22-15-31-21(24(28)29)13-19(22)18-12-17(6-7-27(36)8-10-38-11-9-27)30-14-20(18)25(35)32-26-34-33-23(39-26)5-4-16-2-3-16/h12-16,24,36H,2-3,8-11H2,1H3,(H,32,34,35)
• InChIKey: QZSSAKUZUGGMOC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 119.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.85
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 N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide (CID 175679768) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C#CC2(O)CCOCC2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1.

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

The InChIKey is QZSSAKUZUGGMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O4S/c1-37-22-15-31-21(24(28)29)13-19(22)18-12-17(6-7-27(36)8-10-38-11-9-27)30-14-20(18)25(35)32-26-34-33-23(39-26)5-4-16-2-3-16/h12-16,24,36H,2-3,8-11H2,1H3,(H,32,34,35).

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 175679768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).