(3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen

C21H36FN5O — CID 157434128

About (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen

(3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen (PubChem CID 157434128) has the molecular formula C21H36FN5O and a molecular weight of 393.55 g/mol. Its IUPAC name is (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen.

Molecular Properties

• Compound Name: (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen
• PubChem CID: 157434128
• Molecular Formula: C21H36FN5O
• Molecular Weight: 393.55 g/mol
• Exact Mass: 393.29
• IUPAC Name: (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen
• SMILES: CC(C)C[C@]1(O)CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1C.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H26FN5O.5H2/c1-13(2)11-21(28)12-27(10-8-14(21)3)17-7-6-16(22)19(24-17)18-15-5-4-9-23-20(15)26-25-18;;;;;/h4-7,9,13-14,28H,8,10-12H2,1-3H3,(H,23,25,26);5*1H/t14-,21-;;;;;/m0...../s1
• InChIKey: BQWUNAADUQXHBU-FXPIAHRMSA-N
• XLogP: 5.01
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen?

The IUPAC name of (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen (CID 157434128) is (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen.

What is the SMILES notation for (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen?

The canonical SMILES for (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen is CC(C)C[C@]1(O)CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1C.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen?

The InChIKey is BQWUNAADUQXHBU-FXPIAHRMSA-N. The full InChI is InChI=1S/C21H26FN5O.5H2/c1-13(2)11-21(28)12-27(10-8-14(21)3)17-7-6-16(22)19(24-17)18-15-5-4-9-23-20(15)26-25-18;;;;;/h4-7,9,13-14,28H,8,10-12H2,1-3H3,(H,23,25,26);5*1H/t14-,21-;;;;;/m0...../s1.

What are the key properties of (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen?

(3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen has a molecular weight of 393.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen is sourced from PubChem (CID 157434128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).