5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

C22H21F2N5O3S — CID 70270767

About 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 70270767) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• PubChem CID: 70270767
• Molecular Formula: C22H21F2N5O3S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.13
• IUPAC Name: 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• SMILES: COc1cc(Nc2cc(C(F)F)cn([C@@H](CO)c3ccns3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H21F2N5O3S/c1-13-9-28(12-25-13)17-4-3-15(8-19(17)32-2)27-16-7-14(21(23)24)10-29(22(16)31)18(11-30)20-5-6-26-33-20/h3-10,12,18,21,27,30H,11H2,1-2H3/t18-/m0/s1
• InChIKey: SYMOPRNGSOJJPF-SFHVURJKSA-N
• XLogP: 4.07
• TPSA: 94.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The IUPAC name of 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 70270767) is 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

What is the SMILES notation for 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The canonical SMILES for 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(C(F)F)cn([C@@H](CO)c3ccns3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The InChIKey is SYMOPRNGSOJJPF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-13-9-28(12-25-13)17-4-3-15(8-19(17)32-2)27-16-7-14(21(23)24)10-29(22(16)31)18(11-30)20-5-6-26-33-20/h3-10,12,18,21,27,30H,11H2,1-2H3/t18-/m0/s1.

What are the key properties of 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 473.51 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 70270767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).