1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C25H29F2N3O5S — CID 163903202

About 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163903202) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163903202
• Molecular Formula: C25H29F2N3O5S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1ccc(F)c(-c2nn([C@@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1
• InChI: InChI=1S/C25H29F2N3O5S/c1-14(24(3,4)32)30-20-8-16(21(31)10-25(5)12-36(33,34)13-25)11-28-23(20)22(29-30)18-9-17(35-15(2)26)6-7-19(18)27/h6-9,11,14-15,32H,10,12-13H2,1-5H3/t14-,15?/m0/s1
• InChIKey: MAAJOENASKTZHH-MLCCFXAWSA-N
• XLogP: 4.27
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The IUPAC name of 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163903202) is 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

What is the SMILES notation for 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The canonical SMILES for 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1ccc(F)c(-c2nn([C@@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.

What is the InChIKey of 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The InChIKey is MAAJOENASKTZHH-MLCCFXAWSA-N. The full InChI is InChI=1S/C25H29F2N3O5S/c1-14(24(3,4)32)30-20-8-16(21(31)10-25(5)12-36(33,34)13-25)11-28-23(20)22(29-30)18-9-17(35-15(2)26)6-7-19(18)27/h6-9,11,14-15,32H,10,12-13H2,1-5H3/t14-,15?/m0/s1.

What are the key properties of 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 521.59 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163903202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).