4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H24F3N7O4 — CID 118173563

IUPAC4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCC(=O)N1CCO[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H24F3N7O4/c1-39-14-21(37)35-10-11-40-19(13-35)22-18-7-9-32-24(30)23(18)36(34-22)17-4-2-15(3-5-17)25(38)33-20-12-16(6-8-31-20)26(27,28)29/h2-9,12,19H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t19-/m1/s1
InChIKeyVEFXAXHHVVSUAN-LJQANCHMSA-N
MW555.52 g/mol
LogP3.22
Rot. Bonds6

About 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173563) has the molecular formula C26H24F3N7O4 and a molecular weight of 555.52 g/mol. Its IUPAC name is 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118173563
Molecular FormulaC26H24F3N7O4
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC Name4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCC(=O)N1CCO[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H24F3N7O4/c1-39-14-21(37)35-10-11-40-19(13-35)22-18-7-9-32-24(30)23(18)36(34-22)17-4-2-15(3-5-17)25(38)33-20-12-16(6-8-31-20)26(27,28)29/h2-9,12,19H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t19-/m1/s1
InChIKeyVEFXAXHHVVSUAN-LJQANCHMSA-N
XLogP3.22
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173563) is 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCC(=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-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is VEFXAXHHVVSUAN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24F3N7O4/c1-39-14-21(37)35-10-11-40-19(13-35)22-18-7-9-32-24(30)23(18)36(34-22)17-4-2-15(3-5-17)25(38)33-20-12-16(6-8-31-20)26(27,28)29/h2-9,12,19H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t19-/m1/s1.
What are the key properties of 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 555.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).