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

C32H34F3N7O6 — CID 118625676

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)NN5C=C(C)OC5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N7O4.C2HF3O2/c1-20-17-36(19-40-20)35-30(38)22-7-11-25(12-8-22)41-26-13-15-32-29-27(26)28(33-23-4-3-14-31-16-23)34-37(29)18-21-5-9-24(39-2)10-6-21;3-2(4,5)1(6)7/h5-13,15,17,23,31H,3-4,14,16,18-19H2,1-2H3,(H,33,34)(H,35,38);(H,6,7)/t23-;/m1./s1
InChIKeyIEUBPQCCDVMOFG-GNAFDRTKSA-N
MW669.66 g/mol
LogP4.87
Rot. Bonds9

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

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118625676) has the molecular formula C32H34F3N7O6 and a molecular weight of 669.66 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID118625676
Molecular FormulaC32H34F3N7O6
Molecular Weight669.66 g/mol
Exact Mass669.25
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)NN5C=C(C)OC5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N7O4.C2HF3O2/c1-20-17-36(19-40-20)35-30(38)22-7-11-25(12-8-22)41-26-13-15-32-29-27(26)28(33-23-4-3-14-31-16-23)34-37(29)18-21-5-9-24(39-2)10-6-21;3-2(4,5)1(6)7/h5-13,15,17,23,31H,3-4,14,16,18-19H2,1-2H3,(H,33,34)(H,35,38);(H,6,7)/t23-;/m1./s1
InChIKeyIEUBPQCCDVMOFG-GNAFDRTKSA-N
XLogP4.87
TPSA152.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.66
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid (CID 118625676) is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)NN5C=C(C)OC5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IEUBPQCCDVMOFG-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H33N7O4.C2HF3O2/c1-20-17-36(19-40-20)35-30(38)22-7-11-25(12-8-22)41-26-13-15-32-29-27(26)28(33-23-4-3-14-31-16-23)34-37(29)18-21-5-9-24(39-2)10-6-21;3-2(4,5)1(6)7/h5-13,15,17,23,31H,3-4,14,16,18-19H2,1-2H3,(H,33,34)(H,35,38);(H,6,7)/t23-;/m1./s1.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid?
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 669.66 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-2H-1,3-oxazol-3-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118625676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).