1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid

C57H69F3N8O7 — CID 159864704

About 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid

1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid (PubChem CID 159864704) has the molecular formula C57H69F3N8O7 and a molecular weight of 1035.22 g/mol. Its IUPAC name is 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 159864704
• Molecular Formula: C57H69F3N8O7
• Molecular Weight: 1035.22 g/mol
• Exact Mass: 1034.52
• IUPAC Name: 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid
• SMILES: C.CCCC(=O)Cc1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.CCCC(=O)Cc1ccc(Oc2ccnc3c2c(NC2CCCCC2)nn3Cc2ccc(OC)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H36N4O3.C23H28N4O2.C2HF3O2.CH4/c1-3-7-25(36)20-22-10-16-27(17-11-22)38-28-18-19-32-31-29(28)30(33-24-8-5-4-6-9-24)34-35(31)21-23-12-14-26(37-2)15-13-23;1-2-6-18(28)15-16-9-11-19(12-10-16)29-20-13-14-24-22-21(20)23(27-26-22)25-17-7-4-3-5-8-17;3-2(4,5)1(6)7;/h10-19,24H,3-9,20-21H2,1-2H3,(H,33,34);9-14,17H,2-8,15H2,1H3,(H2,24,25,26,27);(H,6,7);1H4
• InChIKey: XLLFTFLSEIPBCA-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 195.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.22
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid (CID 159864704) is 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid is C.CCCC(=O)Cc1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.CCCC(=O)Cc1ccc(Oc2ccnc3c2c(NC2CCCCC2)nn3Cc2ccc(OC)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid?

The InChIKey is XLLFTFLSEIPBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3.C23H28N4O2.C2HF3O2.CH4/c1-3-7-25(36)20-22-10-16-27(17-11-22)38-28-18-19-32-31-29(28)30(33-24-8-5-4-6-9-24)34-35(31)21-23-12-14-26(37-2)15-13-23;1-2-6-18(28)15-16-9-11-19(12-10-16)29-20-13-14-24-22-21(20)23(27-26-22)25-17-7-4-3-5-8-17;3-2(4,5)1(6)7;/h10-19,24H,3-9,20-21H2,1-2H3,(H,33,34);9-14,17H,2-8,15H2,1H3,(H2,24,25,26,27);(H,6,7);1H4.

What are the key properties of 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid?

1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1035.22 g/mol, XLogP of 13.61, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]pentan-2-one;1-[4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]pentan-2-one;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159864704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).