3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol

C57H67F4N17O — CID 157362533

About 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol

3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol (PubChem CID 157362533) has the molecular formula C57H67F4N17O and a molecular weight of 1082.27 g/mol. Its IUPAC name is 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol
• PubChem CID: 157362533
• Molecular Formula: C57H67F4N17O
• Molecular Weight: 1082.27 g/mol
• Exact Mass: 1081.57
• IUPAC Name: 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol
• SMILES: CC(O)C1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.FC(F)(F)c1ccc(C2CCN[C@@H](CC3CC3)C2)nc1-c1[nH]nc2ncccc12.Fc1ccc(N2CCN[C@@H](CC3CC3)C2)nc1-c1[nH]nc2ncccc12.[H][H].[H][H]
• InChI: InChI=1S/C21H22F3N5.C19H21FN6.C17H20N6O.2H2/c22-21(23,24)16-5-6-17(13-7-9-25-14(11-13)10-12-3-4-12)27-19(16)18-15-2-1-8-26-20(15)29-28-18;20-15-5-6-16(26-9-8-21-13(11-26)10-12-3-4-12)23-18(15)17-14-2-1-7-22-19(14)25-24-17;1-11(24)14-10-23(9-8-18-14)15-6-2-5-13(20-15)16-12-4-3-7-19-17(12)22-21-16;;/h1-2,5-6,8,12-14,25H,3-4,7,9-11H2,(H,26,28,29);1-2,5-7,12-13,21H,3-4,8-11H2,(H,22,24,25);2-7,11,14,18,24H,8-10H2,1H3,(H,19,21,22);2*1H/t13?,14-;13-;;;/m00.../s1
• InChIKey: BIUMIYMSSSTURG-QLVXUFBPSA-N
• XLogP: 9.08
• TPSA: 226.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.27
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol (CID 157362533) is 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol.

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

The canonical SMILES for 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol is CC(O)C1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.FC(F)(F)c1ccc(C2CCN[C@@H](CC3CC3)C2)nc1-c1[nH]nc2ncccc12.Fc1ccc(N2CCN[C@@H](CC3CC3)C2)nc1-c1[nH]nc2ncccc12.[H][H].[H][H].

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

The InChIKey is BIUMIYMSSSTURG-QLVXUFBPSA-N. The full InChI is InChI=1S/C21H22F3N5.C19H21FN6.C17H20N6O.2H2/c22-21(23,24)16-5-6-17(13-7-9-25-14(11-13)10-12-3-4-12)27-19(16)18-15-2-1-8-26-20(15)29-28-18;20-15-5-6-16(26-9-8-21-13(11-26)10-12-3-4-12)23-18(15)17-14-2-1-7-22-19(14)25-24-17;1-11(24)14-10-23(9-8-18-14)15-6-2-5-13(20-15)16-12-4-3-7-19-17(12)22-21-16;;/h1-2,5-6,8,12-14,25H,3-4,7,9-11H2,(H,26,28,29);1-2,5-7,12-13,21H,3-4,8-11H2,(H,22,24,25);2-7,11,14,18,24H,8-10H2,1H3,(H,19,21,22);2*1H/t13?,14-;13-;;;/m00.../s1.

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

3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol has a molecular weight of 1082.27 g/mol, XLogP of 9.08, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-3-(cyclopropylmethyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(2S)-2-(cyclopropylmethyl)piperidin-4-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 157362533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).