bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen

C58H73F7N18O3 — CID 158483399

About bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen

bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen (PubChem CID 158483399) has the molecular formula C58H73F7N18O3 and a molecular weight of 1203.33 g/mol. Its IUPAC name is bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen.

Molecular Properties

• Compound Name: bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen
• PubChem CID: 158483399
• Molecular Formula: C58H73F7N18O3
• Molecular Weight: 1203.33 g/mol
• Exact Mass: 1202.60
• IUPAC Name: bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen
• SMILES: CC(F)(F)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(F)(F)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC1(C)CC1(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H23FN6O.2C19H21F3N6O.4H2/c1-19(2)11-20(19,28)14-10-27(9-8-22-14)15-6-5-13(21)17(24-15)16-12-4-3-7-23-18(12)26-25-16;2*1-18(29,19(2,21)22)13-10-28(9-8-23-13)14-6-5-12(20)16(25-14)15-11-4-3-7-24-17(11)27-26-15;;;;/h3-7,14,22,28H,8-11H2,1-2H3,(H,23,25,26);2*3-7,13,23,29H,8-10H2,1-2H3,(H,24,26,27);4*1H
• InChIKey: HHUJEXHXJWYDCF-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 269.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.33
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen?

The IUPAC name of bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen (CID 158483399) is bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen.

What is the SMILES notation for bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen?

The canonical SMILES for bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen is CC(F)(F)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(F)(F)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC1(C)CC1(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen?

The InChIKey is HHUJEXHXJWYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O.2C19H21F3N6O.4H2/c1-19(2)11-20(19,28)14-10-27(9-8-22-14)15-6-5-13(21)17(24-15)16-12-4-3-7-23-18(12)26-25-16;2*1-18(29,19(2,21)22)13-10-28(9-8-23-13)14-6-5-12(20)16(25-14)15-11-4-3-7-24-17(11)27-26-15;;;;/h3-7,14,22,28H,8-11H2,1-2H3,(H,23,25,26);2*3-7,13,23,29H,8-10H2,1-2H3,(H,24,26,27);4*1H.

What are the key properties of bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen?

bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen has a molecular weight of 1203.33 g/mol, XLogP of 7.77, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol);1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol;molecular hydrogen is sourced from PubChem (CID 158483399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).