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

C26H27F4N3O5S — CID 163577623

About 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-2-(trifluoromethyl)oxan-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-[(2R)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163577623) has the molecular formula C26H27F4N3O5S and a molecular weight of 569.58 g/mol. Its IUPAC name is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-2-(trifluoromethyl)oxan-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-[(2R)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163577623
• Molecular Formula: C26H27F4N3O5S
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.16
• IUPAC Name: 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1cccc(-c2nn(C3CCO[C@@H](C(F)(F)F)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1
• InChI: InChI=1S/C26H27F4N3O5S/c1-15(27)38-19-5-3-4-16(8-19)23-24-20(33(32-23)18-6-7-37-22(10-18)26(28,29)30)9-17(12-31-24)21(34)11-25(2)13-39(35,36)14-25/h3-5,8-9,12,15,18,22H,6-7,10-11,13-14H2,1-2H3/t15?,18?,22-/m1/s1
• InChIKey: HQVYMIUOQQHUBV-IVMBPFOVSA-N
• XLogP: 5.08
• TPSA: 100.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	5.08
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-[(2R)-2-(trifluoromethyl)oxan-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-[(2R)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163577623) is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-2-(trifluoromethyl)oxan-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-[(2R)-2-(trifluoromethyl)oxan-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-[(2R)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1cccc(-c2nn(C3CCO[C@@H](C(F)(F)F)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.

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

The InChIKey is HQVYMIUOQQHUBV-IVMBPFOVSA-N. The full InChI is InChI=1S/C26H27F4N3O5S/c1-15(27)38-19-5-3-4-16(8-19)23-24-20(33(32-23)18-6-7-37-22(10-18)26(28,29)30)9-17(12-31-24)21(34)11-25(2)13-39(35,36)14-25/h3-5,8-9,12,15,18,22H,6-7,10-11,13-14H2,1-2H3/t15?,18?,22-/m1/s1.

What are the key properties of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-2-(trifluoromethyl)oxan-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-[(2R)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 569.58 g/mol, XLogP of 5.08, 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-[(2R)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163577623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).