1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

C23H21ClF2N4O3S — CID 70270424

About 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 70270424) has the molecular formula C23H21ClF2N4O3S and a molecular weight of 506.96 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• PubChem CID: 70270424
• Molecular Formula: C23H21ClF2N4O3S
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.10
• IUPAC Name: 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• SMILES: COc1cc(Nc2cc(C(F)F)cn([C@@H](CO)c3ccc(Cl)s3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H21ClF2N4O3S/c1-13-9-29(12-27-13)17-4-3-15(8-19(17)33-2)28-16-7-14(22(25)26)10-30(23(16)32)18(11-31)20-5-6-21(24)34-20/h3-10,12,18,22,28,31H,11H2,1-2H3/t18-/m0/s1
• InChIKey: STZWBKBBBWTEQE-SFHVURJKSA-N
• XLogP: 5.33
• TPSA: 81.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 70270424) is 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

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

The canonical SMILES for 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(C(F)F)cn([C@@H](CO)c3ccc(Cl)s3)c2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is STZWBKBBBWTEQE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3S/c1-13-9-29(12-27-13)17-4-3-15(8-19(17)33-2)28-16-7-14(22(25)26)10-30(23(16)32)18(11-31)20-5-6-21(24)34-20/h3-10,12,18,22,28,31H,11H2,1-2H3/t18-/m0/s1.

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

1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 506.96 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 70270424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).