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

C24H21F2N5O4S — CID 163766026

About 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163766026) has the molecular formula C24H21F2N5O4S and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163766026
• Molecular Formula: C24H21F2N5O4S
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.13
• IUPAC Name: 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1cccc(-c2nn(-c3ncc(F)cn3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1
• InChI: InChI=1S/C24H21F2N5O4S/c1-14(25)35-18-5-3-4-15(6-18)21-22-19(31(30-21)23-28-10-17(26)11-29-23)7-16(9-27-22)20(32)8-24(2)12-36(33,34)13-24/h3-7,9-11,14H,8,12-13H2,1-2H3
• InChIKey: SQRZYOJDBZOMIK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 116.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163766026) is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1cccc(-c2nn(-c3ncc(F)cn3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.

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

The InChIKey is SQRZYOJDBZOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4S/c1-14(25)35-18-5-3-4-15(6-18)21-22-19(31(30-21)23-28-10-17(26)11-29-23)7-16(9-27-22)20(32)8-24(2)12-36(33,34)13-24/h3-7,9-11,14H,8,12-13H2,1-2H3.

What are the key properties of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 513.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163766026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).