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

C26H31FN4O4S — CID 163942667

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

1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163942667) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163942667
• Molecular Formula: C26H31FN4O4S
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.21
• IUPAC Name: 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1cccc(-c2nn(C3CCN(C)CC3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1
• InChI: InChI=1S/C26H31FN4O4S/c1-17(27)35-21-6-4-5-18(11-21)24-25-22(31(29-24)20-7-9-30(3)10-8-20)12-19(14-28-25)23(32)13-26(2)15-36(33,34)16-26/h4-6,11-12,14,17,20H,7-10,13,15-16H2,1-3H3
• InChIKey: VHUHUHGJKBVDDJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163942667) is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1cccc(-c2nn(C3CCN(C)CC3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.

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

The InChIKey is VHUHUHGJKBVDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-17(27)35-21-6-4-5-18(11-21)24-25-22(31(29-24)20-7-9-30(3)10-8-20)12-19(14-28-25)23(32)13-26(2)15-36(33,34)16-26/h4-6,11-12,14,17,20H,7-10,13,15-16H2,1-3H3.

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

1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 514.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163942667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).