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

C25H22F3N7O3 — CID 118173514

IUPAC4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N1CCO[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C25H22F3N7O3/c1-14(36)34-10-11-38-19(13-34)21-18-7-9-31-23(29)22(18)35(33-21)17-4-2-15(3-5-17)24(37)32-20-12-16(6-8-30-20)25(26,27)28/h2-9,12,19H,10-11,13H2,1H3,(H2,29,31)(H,30,32,37)/t19-/m1/s1
InChIKeyLPLFPSMOZYJQRE-LJQANCHMSA-N
MW525.49 g/mol
LogP3.59
Rot. Bonds4

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

4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173514) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118173514
Molecular FormulaC25H22F3N7O3
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N1CCO[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C25H22F3N7O3/c1-14(36)34-10-11-38-19(13-34)21-18-7-9-31-23(29)22(18)35(33-21)17-4-2-15(3-5-17)24(37)32-20-12-16(6-8-30-20)25(26,27)28/h2-9,12,19H,10-11,13H2,1H3,(H2,29,31)(H,30,32,37)/t19-/m1/s1
InChIKeyLPLFPSMOZYJQRE-LJQANCHMSA-N
XLogP3.59
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173514) is 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)N1CCO[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LPLFPSMOZYJQRE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-14(36)34-10-11-38-19(13-34)21-18-7-9-31-23(29)22(18)35(33-21)17-4-2-15(3-5-17)24(37)32-20-12-16(6-8-30-20)25(26,27)28/h2-9,12,19H,10-11,13H2,1H3,(H2,29,31)(H,30,32,37)/t19-/m1/s1.
What are the key properties of 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 525.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-4-acetylmorpholin-2-yl]-7-aminopyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).