4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H24F3N7O2 — CID 118190729

IUPAC4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H24F3N7O2/c1-15(37)35-12-2-3-17(14-35)22-20-9-11-32-24(30)23(20)36(34-22)19-6-4-16(5-7-19)25(38)33-21-13-18(8-10-31-21)26(27,28)29/h4-11,13,17H,2-3,12,14H2,1H3,(H2,30,32)(H,31,33,38)/t17-/m1/s1
InChIKeyZOZSCNNVIIZJGF-QGZVFWFLSA-N
MW523.52 g/mol
LogP4.39
Rot. Bonds4

About 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118190729) has the molecular formula C26H24F3N7O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118190729
Molecular FormulaC26H24F3N7O2
Molecular Weight523.52 g/mol
Exact Mass523.19
IUPAC Name4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H24F3N7O2/c1-15(37)35-12-2-3-17(14-35)22-20-9-11-32-24(30)23(20)36(34-22)19-6-4-16(5-7-19)25(38)33-21-13-18(8-10-31-21)26(27,28)29/h4-11,13,17H,2-3,12,14H2,1H3,(H2,30,32)(H,31,33,38)/t17-/m1/s1
InChIKeyZOZSCNNVIIZJGF-QGZVFWFLSA-N
XLogP4.39
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118190729) is 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZOZSCNNVIIZJGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24F3N7O2/c1-15(37)35-12-2-3-17(14-35)22-20-9-11-32-24(30)23(20)36(34-22)19-6-4-16(5-7-19)25(38)33-21-13-18(8-10-31-21)26(27,28)29/h4-11,13,17H,2-3,12,14H2,1H3,(H2,30,32)(H,31,33,38)/t17-/m1/s1.
What are the key properties of 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 523.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-1-acetylpiperidin-3-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118190729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).