N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide

C23H20Cl2F3N5O4S — CID 76532281

About N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide

N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide (PubChem CID 76532281) has the molecular formula C23H20Cl2F3N5O4S and a molecular weight of 590.41 g/mol. Its IUPAC name is N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide
• PubChem CID: 76532281
• Molecular Formula: C23H20Cl2F3N5O4S
• Molecular Weight: 590.41 g/mol
• Exact Mass: 589.06
• IUPAC Name: N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide
• SMILES: Cc1nnsc1C(=O)NC1(C(=O)NC(C)c2ncc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)COC1
• InChI: InChI=1S/C23H20Cl2F3N5O4S/c1-10(30-22(35)23(8-36-9-23)31-21(34)20-11(2)32-33-38-20)18-16(26)3-12(6-29-18)14-4-13(24)5-15(25)19(14)37-7-17(27)28/h3-6,10,17H,7-9H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: WAQBIWWIJCHZQZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.41
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide?

The IUPAC name of N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide (CID 76532281) is N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide.

What is the SMILES notation for N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide?

The canonical SMILES for N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NC1(C(=O)NC(C)c2ncc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)COC1.

What is the InChIKey of N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide?

The InChIKey is WAQBIWWIJCHZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N5O4S/c1-10(30-22(35)23(8-36-9-23)31-21(34)20-11(2)32-33-38-20)18-16(26)3-12(6-29-18)14-4-13(24)5-15(25)19(14)37-7-17(27)28/h3-6,10,17H,7-9H2,1-2H3,(H,30,35)(H,31,34).

What are the key properties of N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide?

N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 590.41 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 76532281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).