4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid

C62H67F3N14O7S2 — CID 158776034

About 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid

4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 158776034) has the molecular formula C62H67F3N14O7S2 and a molecular weight of 1241.44 g/mol. Its IUPAC name is 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158776034
• Molecular Formula: C62H67F3N14O7S2
• Molecular Weight: 1241.44 g/mol
• Exact Mass: 1240.47
• IUPAC Name: 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCc2sc(NC(=O)c3ccc(Oc4ccnc5[nH]nc(NC6CCCCC6)c45)cc3)nc2C1.COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5nc6c(s5)CCN(C)C6)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H37N7O3S.C26H29N7O2S.C2HF3O2/c1-40-19-17-29-27(21-40)37-34(45-29)38-33(42)23-10-14-26(15-11-23)44-28-16-18-35-32-30(28)31(36-24-6-4-3-5-7-24)39-41(32)20-22-8-12-25(43-2)13-9-22;1-33-14-12-21-19(15-33)29-26(36-21)30-25(34)16-7-9-18(10-8-16)35-20-11-13-27-23-22(20)24(32-31-23)28-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h8-16,18,24H,3-7,17,19-21H2,1-2H3,(H,36,39)(H,37,38,42);7-11,13,17H,2-6,12,14-15H2,1H3,(H,29,30,34)(H2,27,28,31,32);(H,6,7)
• InChIKey: UXROSMGQXJENJR-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 251.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.44
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 158776034) is 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid is CN1CCc2sc(NC(=O)c3ccc(Oc4ccnc5[nH]nc(NC6CCCCC6)c45)cc3)nc2C1.COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5nc6c(s5)CCN(C)C6)cc4)ccnc32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is UXROSMGQXJENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3S.C26H29N7O2S.C2HF3O2/c1-40-19-17-29-27(21-40)37-34(45-29)38-33(42)23-10-14-26(15-11-23)44-28-16-18-35-32-30(28)31(36-24-6-4-3-5-7-24)39-41(32)20-22-8-12-25(43-2)13-9-22;1-33-14-12-21-19(15-33)29-26(36-21)30-25(34)16-7-9-18(10-8-16)35-20-11-13-27-23-22(20)24(32-31-23)28-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h8-16,18,24H,3-7,17,19-21H2,1-2H3,(H,36,39)(H,37,38,42);7-11,13,17H,2-6,12,14-15H2,1H3,(H,29,30,34)(H2,27,28,31,32);(H,6,7).

What are the key properties of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?

4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 1241.44 g/mol, XLogP of 12.55, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158776034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).