1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C93H100F10N12O19S4 — CID 163577772

About 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163577772) has the molecular formula C93H100F10N12O19S4 and a molecular weight of 2008.14 g/mol. Its IUPAC name is 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163577772
• Molecular Formula: C93H100F10N12O19S4
• Molecular Weight: 2008.14 g/mol
• Exact Mass: 2006.60
• IUPAC Name: 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1cccc(-c2nn(C[C@@H](C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C[C@@H](O)C(F)(F)F)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C[C@H](O)C(F)(F)F)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC[C@H](C)n1nc(-c2cccc(OC(C)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
• InChI: InChI=1S/C24H28FN3O4S.2C23H23F4N3O5S.C23H26FN3O5S/c1-5-15(2)28-20-10-18(21(29)11-24(4)13-33(30,31)14-24)12-26-23(20)22(27-28)17-7-6-8-19(9-17)32-16(3)25;2*1-13(24)35-16-5-3-4-14(6-16)20-21-17(30(29-20)10-19(32)23(25,26)27)7-15(9-28-21)18(31)8-22(2)11-36(33,34)12-22;1-14(28)11-27-19-8-17(20(29)9-23(3)12-33(30,31)13-23)10-25-22(19)21(26-27)16-5-4-6-18(7-16)32-15(2)24/h6-10,12,15-16H,5,11,13-14H2,1-4H3;2*3-7,9,13,19,32H,8,10-12H2,1-2H3;4-8,10,14-15,28H,9,11-13H2,1-3H3/t15-,16?;2*13?,19-;14-,15?/m0101/s1
• InChIKey: GEZCRZAGGUMSAN-XFGYFYHXSA-N
• XLogP: 15.40
• TPSA: 425.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.14
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163577772) is 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

What is the SMILES notation for 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The canonical SMILES for 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1cccc(-c2nn(C[C@@H](C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C[C@@H](O)C(F)(F)F)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C[C@H](O)C(F)(F)F)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC[C@H](C)n1nc(-c2cccc(OC(C)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21.

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

The InChIKey is GEZCRZAGGUMSAN-XFGYFYHXSA-N. The full InChI is InChI=1S/C24H28FN3O4S.2C23H23F4N3O5S.C23H26FN3O5S/c1-5-15(2)28-20-10-18(21(29)11-24(4)13-33(30,31)14-24)12-26-23(20)22(27-28)17-7-6-8-19(9-17)32-16(3)25;2*1-13(24)35-16-5-3-4-14(6-16)20-21-17(30(29-20)10-19(32)23(25,26)27)7-15(9-28-21)18(31)8-22(2)11-36(33,34)12-22;1-14(28)11-27-19-8-17(20(29)9-23(3)12-33(30,31)13-23)10-25-22(19)21(26-27)16-5-4-6-18(7-16)32-15(2)24/h6-10,12,15-16H,5,11,13-14H2,1-4H3;2*3-7,9,13,19,32H,8,10-12H2,1-2H3;4-8,10,14-15,28H,9,11-13H2,1-3H3/t15-,16?;2*13?,19-;14-,15?/m0101/s1.

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

1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 2008.14 g/mol, XLogP of 15.40, 32 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]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-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163577772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).