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

C23H17F2N7O2S — CID 175679771

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-3-carboxamide (PubChem CID 175679771) has the molecular formula C23H17F2N7O2S and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-3-carboxamide
• PubChem CID: 175679771
• Molecular Formula: C23H17F2N7O2S
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.11
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(-n2ccnc2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1
• InChI: InChI=1S/C23H17F2N7O2S/c1-34-18-11-27-17(21(24)25)8-15(18)14-9-19(32-7-6-26-12-32)28-10-16(14)22(33)29-23-31-30-20(35-23)5-4-13-2-3-13/h6-13,21H,2-3H2,1H3,(H,29,31,33)
• InChIKey: XMHCVQRICHTGHB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
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-imidazol-1-ylpyridine-3-carboxamide?

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-3-carboxamide (CID 175679771) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-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-imidazol-1-ylpyridine-3-carboxamide?

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(-n2ccnc2)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-imidazol-1-ylpyridine-3-carboxamide?

The InChIKey is XMHCVQRICHTGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O2S/c1-34-18-11-27-17(21(24)25)8-15(18)14-9-19(32-7-6-26-12-32)28-10-16(14)22(33)29-23-31-30-20(35-23)5-4-13-2-3-13/h6-13,21H,2-3H2,1H3,(H,29,31,33).

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-imidazol-1-ylpyridine-3-carboxamide has a molecular weight of 493.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 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-imidazol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 175679771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).