1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C98H112F10N14O20S4 — CID 163588458

About 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163588458) has the molecular formula C98H112F10N14O20S4 and a molecular weight of 2124.30 g/mol. Its IUPAC name is 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163588458
• Molecular Formula: C98H112F10N14O20S4
• Molecular Weight: 2124.30 g/mol
• Exact Mass: 2122.69
• IUPAC Name: 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1cc(-c2nn([C@@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ncc23)c(F)cn1.CC(F)Oc1cc(-c2nn([C@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c(F)cn1.C[C@@H](n1nc(-c2cc(OC(C)(F)F)ccc2F)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21)C(C)(C)O.C[C@H](n1nc(-c2cc(OC(C)(F)F)ccc2F)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21)C(C)(C)O
• InChI: InChI=1S/2C25H28F3N3O5S.2C24H28F2N4O5S/c2*1-14(23(2,3)33)31-19-8-15(20(32)10-24(4)12-37(34,35)13-24)11-29-22(19)21(30-31)17-9-16(6-7-18(17)26)36-25(5,27)28;1-13(23(3,4)32)30-19-7-18(20(31)8-24(5)11-36(33,34)12-24)27-9-16(19)22(29-30)15-6-21(35-14(2)25)28-10-17(15)26;1-13(23(3,4)32)30-18-6-15(19(31)8-24(5)11-36(33,34)12-24)9-28-22(18)21(29-30)16-7-20(35-14(2)25)27-10-17(16)26/h2*6-9,11,14,33H,10,12-13H2,1-5H3;2*6-7,9-10,13-14,32H,8,11-12H2,1-5H3/t2*14-;2*13-,14?/m1001/s1
• InChIKey: GNMJKZJSGHGOFK-DJBSJNTJSA-N
• XLogP: 16.47
• TPSA: 471.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.30
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163588458) is 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

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

The canonical SMILES for 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1cc(-c2nn([C@@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ncc23)c(F)cn1.CC(F)Oc1cc(-c2nn([C@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c(F)cn1.C[C@@H](n1nc(-c2cc(OC(C)(F)F)ccc2F)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21)C(C)(C)O.C[C@H](n1nc(-c2cc(OC(C)(F)F)ccc2F)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21)C(C)(C)O.

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

The InChIKey is GNMJKZJSGHGOFK-DJBSJNTJSA-N. The full InChI is InChI=1S/2C25H28F3N3O5S.2C24H28F2N4O5S/c2*1-14(23(2,3)33)31-19-8-15(20(32)10-24(4)12-37(34,35)13-24)11-29-22(19)21(30-31)17-9-16(6-7-18(17)26)36-25(5,27)28;1-13(23(3,4)32)30-19-7-18(20(31)8-24(5)11-36(33,34)12-24)27-9-16(19)22(29-30)15-6-21(35-14(2)25)28-10-17(15)26;1-13(23(3,4)32)30-18-6-15(19(31)8-24(5)11-36(33,34)12-24)9-28-22(18)21(29-30)16-7-20(35-14(2)25)27-10-17(16)26/h2*6-9,11,14,33H,10,12-13H2,1-5H3;2*6-7,9-10,13-14,32H,8,11-12H2,1-5H3/t2*14-;2*13-,14?/m1001/s1.

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

1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 2124.30 g/mol, XLogP of 16.47, 32 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-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-[5-(1,1-difluoroethoxy)-2-fluorophenyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[5-fluoro-2-(1-fluoroethoxy)-4-pyridinyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163588458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).