5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

C56H61ClF9N17O — CID 161002357

About 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 161002357) has the molecular formula C56H61ClF9N17O and a molecular weight of 1194.66 g/mol. Its IUPAC name is 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

• Compound Name: 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
• PubChem CID: 161002357
• Molecular Formula: C56H61ClF9N17O
• Molecular Weight: 1194.66 g/mol
• Exact Mass: 1193.48
• IUPAC Name: 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
• SMILES: CCN1CCCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.FC(F)(F)c1ccc(NC2CN3CCC2CC3)nc1-c1[nH]nc2ncccc12.Nc1cc(Cl)cc(Nc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)c1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H19F3N6.C19H20F3N5O.C18H12ClF3N6.5H2/c20-19(21,22)13-3-4-15(24-14-10-28-8-5-11(14)6-9-28)25-17(13)16-12-2-1-7-23-18(12)27-26-16;1-2-27-10-4-5-12(11-27)28-15-8-7-14(19(20,21)22)17(24-15)16-13-6-3-9-23-18(13)26-25-16;19-9-6-10(23)8-11(7-9)25-14-4-3-13(18(20,21)22)16(26-14)15-12-2-1-5-24-17(12)28-27-15;;;;;/h1-4,7,11,14H,5-6,8-10H2,(H,24,25)(H,23,26,27);3,6-9,12H,2,4-5,10-11H2,1H3,(H,23,25,26);1-8H,23H2,(H,25,26)(H,24,27,28);5*1H
• InChIKey: TWAYGBGDKYOOQK-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 229.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.66
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?

The IUPAC name of 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 161002357) is 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

What is the SMILES notation for 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?

The canonical SMILES for 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is CCN1CCCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.FC(F)(F)c1ccc(NC2CN3CCC2CC3)nc1-c1[nH]nc2ncccc12.Nc1cc(Cl)cc(Nc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?

The InChIKey is TWAYGBGDKYOOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6.C19H20F3N5O.C18H12ClF3N6.5H2/c20-19(21,22)13-3-4-15(24-14-10-28-8-5-11(14)6-9-28)25-17(13)16-12-2-1-7-23-18(12)27-26-16;1-2-27-10-4-5-12(11-27)28-15-8-7-14(19(20,21)22)17(24-15)16-13-6-3-9-23-18(13)26-25-16;19-9-6-10(23)8-11(7-9)25-14-4-3-13(18(20,21)22)16(26-14)15-12-2-1-5-24-17(12)28-27-15;;;;;/h1-4,7,11,14H,5-6,8-10H2,(H,24,25)(H,23,26,27);3,6-9,12H,2,4-5,10-11H2,1H3,(H,23,25,26);1-8H,23H2,(H,25,26)(H,24,27,28);5*1H.

What are the key properties of 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?

5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 1194.66 g/mol, XLogP of 13.69, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]benzene-1,3-diamine;3-[6-(1-ethylpiperidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 161002357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).