[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C37H39F3N12O — CID 158970848

About [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 158970848) has the molecular formula C37H39F3N12O and a molecular weight of 724.80 g/mol. Its IUPAC name is [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 158970848
• Molecular Formula: C37H39F3N12O
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.33
• IUPAC Name: [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C#Cc1cc(F)c(N2CCN[C@H](CC(C)C)C2)nc1-c1[nH]nc2ncccc12.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
• InChI: InChI=1S/C21H23FN6.C16H16F2N6O/c1-4-14-11-17(22)21(28-9-8-23-15(12-28)10-13(2)3)25-18(14)19-16-6-5-7-24-20(16)27-26-19;17-11-6-12(18)16(24-5-4-19-9(7-24)8-25)21-14(11)13-10-2-1-3-20-15(10)23-22-13/h1,5-7,11,13,15,23H,8-10,12H2,2-3H3,(H,24,26,27);1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t15-;9-/m10/s1
• InChIKey: JNUJIESQZOCMHW-HIYAEHCGSA-N
• XLogP: 4.03
• TPSA: 159.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.80
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 158970848) is [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is C#Cc1cc(F)c(N2CCN[C@H](CC(C)C)C2)nc1-c1[nH]nc2ncccc12.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.

What is the InChIKey of [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is JNUJIESQZOCMHW-HIYAEHCGSA-N. The full InChI is InChI=1S/C21H23FN6.C16H16F2N6O/c1-4-14-11-17(22)21(28-9-8-23-15(12-28)10-13(2)3)25-18(14)19-16-6-5-7-24-20(16)27-26-19;17-11-6-12(18)16(24-5-4-19-9(7-24)8-25)21-14(11)13-10-2-1-3-20-15(10)23-22-13/h1,5-7,11,13,15,23H,8-10,12H2,2-3H3,(H,24,26,27);1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t15-;9-/m10/s1.

What are the key properties of [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 724.80 g/mol, XLogP of 4.03, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3-ethynyl-5-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 158970848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).