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

C26H24F3N7O3 — CID 118623200

IUPAC4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C26H24F3N7O3/c1-2-21(37)36-12-9-17(14-36)32-24-22-19(8-11-31-23(22)34-35-24)39-18-5-3-15(4-6-18)25(38)33-20-13-16(7-10-30-20)26(27,28)29/h3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,33,38)(H2,31,32,34,35)
InChIKeyFGFUBGFRIYZXPZ-UHFFFAOYSA-N
MW539.52 g/mol
LogP4.84
Rot. Bonds7

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

4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623200) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623200
Molecular FormulaC26H24F3N7O3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Name4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C26H24F3N7O3/c1-2-21(37)36-12-9-17(14-36)32-24-22-19(8-11-31-23(22)34-35-24)39-18-5-3-15(4-6-18)25(38)33-20-13-16(7-10-30-20)26(27,28)29/h3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,33,38)(H2,31,32,34,35)
InChIKeyFGFUBGFRIYZXPZ-UHFFFAOYSA-N
XLogP4.84
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623200) is 4-[[3-[(1-propanoylpyrrolidin-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-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.
What is the InChIKey of 4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FGFUBGFRIYZXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O3/c1-2-21(37)36-12-9-17(14-36)32-24-22-19(8-11-31-23(22)34-35-24)39-18-5-3-15(4-6-18)25(38)33-20-13-16(7-10-30-20)26(27,28)29/h3-8,10-11,13,17H,2,9,12,14H2,1H3,(H,30,33,38)(H2,31,32,34,35).
What are the key properties of 4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 539.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).