4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide

C22H20F3N7O2S — CID 118623242

About 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide

4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 118623242) has the molecular formula C22H20F3N7O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 118623242
• Molecular Formula: C22H20F3N7O2S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.14
• IUPAC Name: 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
• SMILES: O=C(Nc1ncc(C(F)(F)F)s1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1
• InChI: InChI=1S/C22H20F3N7O2S/c23-22(24,25)16-11-28-21(35-16)30-20(33)12-3-5-14(6-4-12)34-15-7-9-27-18-17(15)19(32-31-18)29-13-2-1-8-26-10-13/h3-7,9,11,13,26H,1-2,8,10H2,(H,28,30,33)(H2,27,29,31,32)/t13-/m1/s1
• InChIKey: LZLWDKCUXXJUDG-CYBMUJFWSA-N
• XLogP: 4.64
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide (CID 118623242) is 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(C(F)(F)F)s1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCCNC4)c23)cc1.

What is the InChIKey of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is LZLWDKCUXXJUDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F3N7O2S/c23-22(24,25)16-11-28-21(35-16)30-20(33)12-3-5-14(6-4-12)34-15-7-9-27-18-17(15)19(32-31-18)29-13-2-1-8-26-10-13/h3-7,9,11,13,26H,1-2,8,10H2,(H,28,30,33)(H2,27,29,31,32)/t13-/m1/s1.

What are the key properties of 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 503.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 118623242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).