bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C106H118F10N12O20S4 — CID 163577621

About bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163577621) has the molecular formula C106H118F10N12O20S4 and a molecular weight of 2198.42 g/mol. Its IUPAC name is bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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: bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163577621
• Molecular Formula: C106H118F10N12O20S4
• Molecular Weight: 2198.42 g/mol
• Exact Mass: 2196.73
• IUPAC Name: bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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(C3CCOC(C)(C)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CCOC(C)(C)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CCO[C@@H](C(F)(F)F)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.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/2C27H32FN3O5S.2C26H27F4N3O5S/c2*1-17(28)36-21-7-5-6-18(10-21)24-25-22(31(30-24)20-8-9-35-26(2,3)12-20)11-19(14-29-25)23(32)13-27(4)15-37(33,34)16-27;2*1-15(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/h2*5-7,10-11,14,17,20H,8-9,12-13,15-16H2,1-4H3;2*3-5,8-9,12,15,18,22H,6-7,10-11,13-14H2,1-2H3/t;;2*15?,18?,22-/m..10/s1
• InChIKey: GEVZNXNZSLCYDC-LHGHDVEASA-N
• XLogP: 20.03
• TPSA: 401.52 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2198.42
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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 bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163577621) is bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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 bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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 bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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(C3CCOC(C)(C)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CCOC(C)(C)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CCO[C@@H](C(F)(F)F)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.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 bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The InChIKey is GEVZNXNZSLCYDC-LHGHDVEASA-N. The full InChI is InChI=1S/2C27H32FN3O5S.2C26H27F4N3O5S/c2*1-17(28)36-21-7-5-6-18(10-21)24-25-22(31(30-24)20-8-9-35-26(2,3)12-20)11-19(14-29-25)23(32)13-27(4)15-37(33,34)16-27;2*1-15(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/h2*5-7,10-11,14,17,20H,8-9,12-13,15-16H2,1-4H3;2*3-5,8-9,12,15,18,22H,6-7,10-11,13-14H2,1-2H3/t;;2*15?,18?,22-/m..10/s1.

What are the key properties of bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-2-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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 2198.42 g/mol, XLogP of 20.03, 28 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[1-(2,2-dimethyloxan-4-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-(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-[(2S)-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 163577621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).