molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol

C54H63F3N18O4 — CID 159438792

About molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol

molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol (PubChem CID 159438792) has the molecular formula C54H63F3N18O4 and a molecular weight of 1085.21 g/mol. Its IUPAC name is molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol.

Molecular Properties

• Compound Name: molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol
• PubChem CID: 159438792
• Molecular Formula: C54H63F3N18O4
• Molecular Weight: 1085.21 g/mol
• Exact Mass: 1084.52
• IUPAC Name: molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol
• SMILES: N#CC1(c2cccc(-c3[nH]nc4ncccc34)n2)CCNCC1.OC1(C2CN(c3ccc(C(F)(F)F)c(-c4[nH]nc5ncccc45)n3)CCN2)COC1.OC1(C2CN(c3cccc(-c4[nH]nc5ncccc45)n3)CCN2)COC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H19F3N6O2.C18H20N6O2.C17H16N6.4H2/c20-19(21,22)12-3-4-14(28-7-6-23-13(8-28)18(29)9-30-10-18)25-16(12)15-11-2-1-5-24-17(11)27-26-15;25-18(10-26-11-18)14-9-24(8-7-19-14)15-5-1-4-13(21-15)16-12-3-2-6-20-17(12)23-22-16;18-11-17(6-9-19-10-7-17)14-5-1-4-13(21-14)15-12-3-2-8-20-16(12)23-22-15;;;;/h1-5,13,23,29H,6-10H2,(H,24,26,27);1-6,14,19,25H,7-11H2,(H,20,22,23);1-5,8,19H,6-7,9-10H2,(H,20,22,23);4*1H
• InChIKey: LRXIFWCNVWVRKT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 288.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1085.21
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?

The IUPAC name of molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol (CID 159438792) is molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol.

What is the SMILES notation for molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?

The canonical SMILES for molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol is N#CC1(c2cccc(-c3[nH]nc4ncccc34)n2)CCNCC1.OC1(C2CN(c3ccc(C(F)(F)F)c(-c4[nH]nc5ncccc45)n3)CCN2)COC1.OC1(C2CN(c3cccc(-c4[nH]nc5ncccc45)n3)CCN2)COC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?

The InChIKey is LRXIFWCNVWVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2.C18H20N6O2.C17H16N6.4H2/c20-19(21,22)12-3-4-14(28-7-6-23-13(8-28)18(29)9-30-10-18)25-16(12)15-11-2-1-5-24-17(11)27-26-15;25-18(10-26-11-18)14-9-24(8-7-19-14)15-5-1-4-13(21-15)16-12-3-2-6-20-17(12)23-22-16;18-11-17(6-9-19-10-7-17)14-5-1-4-13(21-14)15-12-3-2-8-20-16(12)23-22-15;;;;/h1-5,13,23,29H,6-10H2,(H,24,26,27);1-6,14,19,25H,7-11H2,(H,20,22,23);1-5,8,19H,6-7,9-10H2,(H,20,22,23);4*1H.

What are the key properties of molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol?

molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol has a molecular weight of 1085.21 g/mol, XLogP of 5.29, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidine-4-carbonitrile;3-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]oxetan-3-ol is sourced from PubChem (CID 159438792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).