2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one

C95H105F9N12O16S — CID 163936730

About 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one

2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one (PubChem CID 163936730) has the molecular formula C95H105F9N12O16S and a molecular weight of 1874.00 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one
• PubChem CID: 163936730
• Molecular Formula: C95H105F9N12O16S
• Molecular Weight: 1874.00 g/mol
• Exact Mass: 1872.73
• IUPAC Name: 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one
• SMILES: CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)CC(CO)C(F)(F)F)cnc23)c1.CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)CC4(CO)CC(F)(F)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)C[C@@]4([C@H](C)O)CCOC4)cnc23)c1.CC(F)Oc1cccc(-c2nn([C@@H]3COC[C@H]3O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1
• InChI: InChI=1S/C25H30FN3O4.C24H26F3N3O3.C24H26FN3O6S.C22H23F4N3O3/c1-15(2)29-21-11-19(22(31)12-25(16(3)30)8-9-32-14-25)13-27-24(21)23(28-29)18-6-5-7-20(10-18)33-17(4)26;1-14(2)30-19-8-17(20(32)9-23(13-31)11-24(26,27)12-23)10-28-22(19)21(29-30)16-5-4-6-18(7-16)33-15(3)25;1-14(25)34-17-5-3-4-15(6-17)22-23-18(28(27-22)19-10-33-11-21(19)30)7-16(9-26-23)20(29)8-24(2)12-35(31,32)13-24;1-12(2)29-18-8-15(19(31)9-16(11-30)22(24,25)26)10-27-21(18)20(28-29)14-5-4-6-17(7-14)32-13(3)23/h5-7,10-11,13,15-17,30H,8-9,12,14H2,1-4H3;4-8,10,14-15,31H,9,11-13H2,1-3H3;3-7,9,14,19,21,30H,8,10-13H2,1-2H3;4-8,10,12-13,16,30H,9,11H2,1-3H3/t16-,17?,25-;;14?,19-,21-;/m0.1./s1
• InChIKey: RNLKWSLIHBWRTA-RAHQENLBSA-N
• XLogP: 17.94
• TPSA: 361.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.00
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one?

The IUPAC name of 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one (CID 163936730) is 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one.

What is the SMILES notation for 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one?

The canonical SMILES for 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one is CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)CC(CO)C(F)(F)F)cnc23)c1.CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)CC4(CO)CC(F)(F)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)C[C@@]4([C@H](C)O)CCOC4)cnc23)c1.CC(F)Oc1cccc(-c2nn([C@@H]3COC[C@H]3O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.

What is the InChIKey of 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one?

The InChIKey is RNLKWSLIHBWRTA-RAHQENLBSA-N. The full InChI is InChI=1S/C25H30FN3O4.C24H26F3N3O3.C24H26FN3O6S.C22H23F4N3O3/c1-15(2)29-21-11-19(22(31)12-25(16(3)30)8-9-32-14-25)13-27-24(21)23(28-29)18-6-5-7-20(10-18)33-17(4)26;1-14(2)30-19-8-17(20(32)9-23(13-31)11-24(26,27)12-23)10-28-22(19)21(29-30)16-5-4-6-18(7-16)33-15(3)25;1-14(25)34-17-5-3-4-15(6-17)22-23-18(28(27-22)19-10-33-11-21(19)30)7-16(9-26-23)20(29)8-24(2)12-35(31,32)13-24;1-12(2)29-18-8-15(19(31)9-16(11-30)22(24,25)26)10-27-21(18)20(28-29)14-5-4-6-17(7-14)32-13(3)23/h5-7,10-11,13,15-17,30H,8-9,12,14H2,1-4H3;4-8,10,14-15,31H,9,11-13H2,1-3H3;3-7,9,14,19,21,30H,8,10-13H2,1-2H3;4-8,10,12-13,16,30H,9,11H2,1-3H3/t16-,17?,25-;;14?,19-,21-;/m0.1./s1.

What are the key properties of 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one?

2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one has a molecular weight of 1874.00 g/mol, XLogP of 17.94, 31 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-[(1S)-1-hydroxyethyl]oxolan-3-yl]ethanone;4,4,4-trifluoro-1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-3-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 163936730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).