3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

C32H32F3N7O5S — CID 118623458

IUPAC3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(NC3CCCNC3)c3c(Oc4cccc(C(=O)Nc5ncc(C)s5)c4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N7O3S.C2HF3O2/c1-19-16-33-30(41-19)35-29(38)21-5-3-7-24(15-21)40-25-12-14-32-28-26(25)27(34-22-6-4-13-31-17-22)36-37(28)18-20-8-10-23(39-2)11-9-20;3-2(4,5)1(6)7/h3,5,7-12,14-16,22,31H,4,6,13,17-18H2,1-2H3,(H,34,36)(H,33,35,38);(H,6,7)
InChIKeyXNCFXTUSJSTBCD-UHFFFAOYSA-N
MW683.71 g/mol
LogP6.09
Rot. Bonds9

About 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118623458) has the molecular formula C32H32F3N7O5S and a molecular weight of 683.71 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID118623458
Molecular FormulaC32H32F3N7O5S
Molecular Weight683.71 g/mol
Exact Mass683.21
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(NC3CCCNC3)c3c(Oc4cccc(C(=O)Nc5ncc(C)s5)c4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N7O3S.C2HF3O2/c1-19-16-33-30(41-19)35-29(38)21-5-3-7-24(15-21)40-25-12-14-32-28-26(25)27(34-22-6-4-13-31-17-22)36-37(28)18-20-8-10-23(39-2)11-9-20;3-2(4,5)1(6)7/h3,5,7-12,14-16,22,31H,4,6,13,17-18H2,1-2H3,(H,34,36)(H,33,35,38);(H,6,7)
InChIKeyXNCFXTUSJSTBCD-UHFFFAOYSA-N
XLogP6.09
TPSA152.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.71
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 118623458) is 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nc(NC3CCCNC3)c3c(Oc4cccc(C(=O)Nc5ncc(C)s5)c4)ccnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XNCFXTUSJSTBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3S.C2HF3O2/c1-19-16-33-30(41-19)35-29(38)21-5-3-7-24(15-21)40-25-12-14-32-28-26(25)27(34-22-6-4-13-31-17-22)36-37(28)18-20-8-10-23(39-2)11-9-20;3-2(4,5)1(6)7/h3,5,7-12,14-16,22,31H,4,6,13,17-18H2,1-2H3,(H,34,36)(H,33,35,38);(H,6,7).
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 683.71 g/mol, XLogP of 6.09, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118623458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).