1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C24H28FN3O5S — CID 163724163

About 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163724163) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163724163
• Molecular Formula: C24H28FN3O5S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.17
• IUPAC Name: 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1cccc(-c2nn([C@H](C)[C@@H](C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1
• InChI: InChI=1S/C24H28FN3O5S/c1-14(15(2)29)28-20-9-18(21(30)10-24(4)12-34(31,32)13-24)11-26-23(20)22(27-28)17-6-5-7-19(8-17)33-16(3)25/h5-9,11,14-16,29H,10,12-13H2,1-4H3/t14-,15-,16?/m1/s1
• InChIKey: CMTUUMQYCMWFJX-YGFGXBMJSA-N
• XLogP: 3.74
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163724163) is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-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-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The canonical SMILES for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1cccc(-c2nn([C@H](C)[C@@H](C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.

What is the InChIKey of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The InChIKey is CMTUUMQYCMWFJX-YGFGXBMJSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-14(15(2)29)28-20-9-18(21(30)10-24(4)12-34(31,32)13-24)11-26-23(20)22(27-28)17-6-5-7-19(8-17)33-16(3)25/h5-9,11,14-16,29H,10,12-13H2,1-4H3/t14-,15-,16?/m1/s1.

What are the key properties of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 489.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163724163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).