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

C32H31F3N6O5S — CID 118623749

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N6O3S.C2HF3O2/c1-19-16-33-30(40-19)34-29(37)21-7-11-24(12-8-21)39-25-13-15-32-28-26(25)27(22-4-3-14-31-17-22)35-36(28)18-20-5-9-23(38-2)10-6-20;3-2(4,5)1(6)7/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,33,34,37);(H,6,7)
InChIKeyINZOEULDSHMYNR-UHFFFAOYSA-N
MW668.70 g/mol
LogP6.40
Rot. Bonds8

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

4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118623749) has the molecular formula C32H31F3N6O5S and a molecular weight of 668.70 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID118623749
Molecular FormulaC32H31F3N6O5S
Molecular Weight668.70 g/mol
Exact Mass668.20
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N6O3S.C2HF3O2/c1-19-16-33-30(40-19)34-29(37)21-7-11-24(12-8-21)39-25-13-15-32-28-26(25)27(22-4-3-14-31-17-22)35-36(28)18-20-5-9-23(38-2)10-6-20;3-2(4,5)1(6)7/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,33,34,37);(H,6,7)
InChIKeyINZOEULDSHMYNR-UHFFFAOYSA-N
XLogP6.40
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.70
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[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 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 118623749) is 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[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 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[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 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is INZOEULDSHMYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S.C2HF3O2/c1-19-16-33-30(40-19)34-29(37)21-7-11-24(12-8-21)39-25-13-15-32-28-26(25)27(22-4-3-14-31-17-22)35-36(28)18-20-5-9-23(38-2)10-6-20;3-2(4,5)1(6)7/h5-13,15-16,22,31H,3-4,14,17-18H2,1-2H3,(H,33,34,37);(H,6,7).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[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 668.70 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[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 118623749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).