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

C30H33F3N8O3 — CID 118623246

IUPAC4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)CCCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C30H33F3N8O3/c1-40(2)15-4-6-25(42)41-16-3-5-21(18-41)36-28-26-23(12-14-35-27(26)38-39-28)44-22-9-7-19(8-10-22)29(43)37-24-17-20(11-13-34-24)30(31,32)33/h7-14,17,21H,3-6,15-16,18H2,1-2H3,(H,34,37,43)(H2,35,36,38,39)/t21-/m1/s1
InChIKeyYSFXSWFIMVOMFC-OAQYLSRUSA-N
MW610.64 g/mol
LogP5.16
Rot. Bonds10

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

4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623246) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623246
Molecular FormulaC30H33F3N8O3
Molecular Weight610.64 g/mol
Exact Mass610.26
IUPAC Name4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)CCCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C30H33F3N8O3/c1-40(2)15-4-6-25(42)41-16-3-5-21(18-41)36-28-26-23(12-14-35-27(26)38-39-28)44-22-9-7-19(8-10-22)29(43)37-24-17-20(11-13-34-24)30(31,32)33/h7-14,17,21H,3-6,15-16,18H2,1-2H3,(H,34,37,43)(H2,35,36,38,39)/t21-/m1/s1
InChIKeyYSFXSWFIMVOMFC-OAQYLSRUSA-N
XLogP5.16
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623246) is 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C)CCCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.
What is the InChIKey of 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YSFXSWFIMVOMFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c1-40(2)15-4-6-25(42)41-16-3-5-21(18-41)36-28-26-23(12-14-35-27(26)38-39-28)44-22-9-7-19(8-10-22)29(43)37-24-17-20(11-13-34-24)30(31,32)33/h7-14,17,21H,3-6,15-16,18H2,1-2H3,(H,34,37,43)(H2,35,36,38,39)/t21-/m1/s1.
What are the key properties of 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 610.64 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).