bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen

C66H103F7N18O2 — CID 161039201

About bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen

bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen (PubChem CID 161039201) has the molecular formula C66H103F7N18O2 and a molecular weight of 1313.66 g/mol. Its IUPAC name is bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen.

Molecular Properties

• Compound Name: bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen
• PubChem CID: 161039201
• Molecular Formula: C66H103F7N18O2
• Molecular Weight: 1313.66 g/mol
• Exact Mass: 1312.84
• IUPAC Name: bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen
• SMILES: CC(C)CC1(CO)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N.CC(C)CC1(CO)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N.CNC(C1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1)C(C)(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C22H27F3N6O.C22H29FN6.10H2/c2*1-13(2)10-21(12-32)11-31(9-7-16(21)26)17-6-5-15(22(23,24)25)19(28-17)18-14-4-3-8-27-20(14)30-29-18;1-22(2,3)20(24-4)14-7-6-12-29(13-14)17-10-9-16(23)19(26-17)18-15-8-5-11-25-21(15)28-27-18;;;;;;;;;;/h2*3-6,8,13,16,32H,7,9-12,26H2,1-2H3,(H,27,29,30);5,8-11,14,20,24H,6-7,12-13H2,1-4H3,(H,25,27,28);10*1H
• InChIKey: UAQVMXGLTFJASN-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 277.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.66
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen?

The IUPAC name of bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen (CID 161039201) is bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen.

What is the SMILES notation for bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen?

The canonical SMILES for bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen is CC(C)CC1(CO)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N.CC(C)CC1(CO)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N.CNC(C1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1)C(C)(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen?

The InChIKey is UAQVMXGLTFJASN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27F3N6O.C22H29FN6.10H2/c2*1-13(2)10-21(12-32)11-31(9-7-16(21)26)17-6-5-15(22(23,24)25)19(28-17)18-14-4-3-8-27-20(14)30-29-18;1-22(2,3)20(24-4)14-7-6-12-29(13-14)17-10-9-16(23)19(26-17)18-15-8-5-11-25-21(15)28-27-18;;;;;;;;;;/h2*3-6,8,13,16,32H,7,9-12,26H2,1-2H3,(H,27,29,30);5,8-11,14,20,24H,6-7,12-13H2,1-4H3,(H,25,27,28);10*1H.

What are the key properties of bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen?

bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen has a molecular weight of 1313.66 g/mol, XLogP of 13.67, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol);1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-N,2,2-trimethylpropan-1-amine;molecular hydrogen is sourced from PubChem (CID 161039201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).