3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine

C₅₈H₆₃ClF₆N₁₈ — CID 159943426

About 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine

3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine (PubChem CID 159943426) has the molecular formula C₅₈H₆₃ClF₆N₁₈ and a molecular weight of 1161.71 g/mol. Its IUPAC name is 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine.

Molecular Properties

• Compound Name: 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
• PubChem CID: 159943426
• Molecular Formula: C₅₈H₆₃ClF₆N₁₈
• Molecular Weight: 1161.71 g/mol
• Exact Mass: 1160.51
• IUPAC Name: 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
• SMILES: CCCC1CN(c2ccc(Cl)c(-c3[nH]nc4ncccc34)n2)CCN1.FC(F)(F)c1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1-c1[nH]nc2ncccc12.NC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H].[H][H]
• InChI: InChI=1S/C23H21F3N6.C18H21ClN6.C17H17F3N6.2H2/c24-23(25,26)18-8-9-19(29-21(18)20-17-7-4-10-28-22(17)31-30-20)32-12-11-27-16(14-32)13-15-5-2-1-3-6-15;1-2-4-12-11-25(10-9-20-12)15-7-6-14(19)17(22-15)16-13-5-3-8-21-18(13)24-23-16;18-17(19,20)12-5-6-13(26-8-2-3-10(21)9-26)23-15(12)14-11-4-1-7-22-16(11)25-24-14;;/h1-10,16,27H,11-14H2,(H,28,30,31);3,5-8,12,20H,2,4,9-11H2,1H3,(H,21,23,24);1,4-7,10H,2-3,8-9,21H2,(H,22,24,25);2*1H/t16-;;;;/m0..../s1
• InChIKey: OBEIQLPAODQVOU-FXAGWRDUSA-N
• XLogP: 10.77
• TPSA: 223.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.71
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?

The IUPAC name of 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine (CID 159943426) is 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine.

What is the SMILES notation for 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?

The canonical SMILES for 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine is CCCC1CN(c2ccc(Cl)c(-c3[nH]nc4ncccc34)n2)CCN1.FC(F)(F)c1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1-c1[nH]nc2ncccc12.NC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H].[H][H].

What is the InChIKey of 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?

The InChIKey is OBEIQLPAODQVOU-FXAGWRDUSA-N. The full InChI is InChI=1S/C23H21F3N6.C18H21ClN6.C17H17F3N6.2H2/c24-23(25,26)18-8-9-19(29-21(18)20-17-7-4-10-28-22(17)31-30-20)32-12-11-27-16(14-32)13-15-5-2-1-3-6-15;1-2-4-12-11-25(10-9-20-12)15-7-6-14(19)17(22-15)16-13-5-3-8-21-18(13)24-23-16;18-17(19,20)12-5-6-13(26-8-2-3-10(21)9-26)23-15(12)14-11-4-1-7-22-16(11)25-24-14;;/h1-10,16,27H,11-14H2,(H,28,30,31);3,5-8,12,20H,2,4,9-11H2,1H3,(H,21,23,24);1,4-7,10H,2-3,8-9,21H2,(H,22,24,25);2*1H/t16-;;;;/m0..../s1.

What are the key properties of 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine?

3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine has a molecular weight of 1161.71 g/mol, XLogP of 10.77, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-3-benzylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[3-chloro-6-(3-propylpiperazin-1-yl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine is sourced from PubChem (CID 159943426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159943426 — identifiers, structure, computed properties (public domain)

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