3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen

C62H79ClF3N17 — CID 160860186

About 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen

3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen (PubChem CID 160860186) has the molecular formula C62H79ClF3N17 and a molecular weight of 1154.88 g/mol. Its IUPAC name is 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
• PubChem CID: 160860186
• Molecular Formula: C62H79ClF3N17
• Molecular Weight: 1154.88 g/mol
• Exact Mass: 1153.63
• IUPAC Name: 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
• SMILES: CC(C)(C)C[C@H]1CC(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)(C)C[C@H]1CN(c2ccc(Cl)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.[H][H]
• InChI: InChI=1S/C22H26F3N5.C20H25ClN6.C20H26N6.H2/c1-21(2,3)12-14-11-13(8-10-26-14)17-7-6-16(22(23,24)25)19(28-17)18-15-5-4-9-27-20(15)30-29-18;1-20(2,3)11-13-12-27(10-9-22-13)16-7-6-15(21)18(24-16)17-14-5-4-8-23-19(14)26-25-17;1-20(2,3)12-14-13-26(11-10-21-14)17-8-4-7-16(23-17)18-15-6-5-9-22-19(15)25-24-18;/h4-7,9,13-14,26H,8,10-12H2,1-3H3,(H,27,29,30);4-8,13,22H,9-12H2,1-3H3,(H,23,25,26);4-9,14,21H,10-13H2,1-3H3,(H,22,24,25);1H/t13?,14-;13-;14-;/m100./s1
• InChIKey: SKJLDVDVYFCMGY-WKIZKBDESA-N
• XLogP: 12.68
• TPSA: 205.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1154.88
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen?

The IUPAC name of 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen (CID 160860186) is 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen.

What is the SMILES notation for 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen?

The canonical SMILES for 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen is CC(C)(C)C[C@H]1CC(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)(C)C[C@H]1CN(c2ccc(Cl)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].

What is the InChIKey of 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen?

The InChIKey is SKJLDVDVYFCMGY-WKIZKBDESA-N. The full InChI is InChI=1S/C22H26F3N5.C20H25ClN6.C20H26N6.H2/c1-21(2,3)12-14-11-13(8-10-26-14)17-7-6-16(22(23,24)25)19(28-17)18-15-5-4-9-27-20(15)30-29-18;1-20(2,3)11-13-12-27(10-9-22-13)16-7-6-15(21)18(24-16)17-14-5-4-8-23-19(14)26-25-17;1-20(2,3)12-14-13-26(11-10-21-14)17-8-4-7-16(23-17)18-15-6-5-9-22-19(15)25-24-18;/h4-7,9,13-14,26H,8,10-12H2,1-3H3,(H,27,29,30);4-8,13,22H,9-12H2,1-3H3,(H,23,25,26);4-9,14,21H,10-13H2,1-3H3,(H,22,24,25);1H/t13?,14-;13-;14-;/m100./s1.

What are the key properties of 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen?

3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen has a molecular weight of 1154.88 g/mol, XLogP of 12.68, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2,2-dimethylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen is sourced from PubChem (CID 160860186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).