4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H24F3N7O2S — CID 71223105

IUPAC4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCSC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H24F3N7O2S/c1-2-20(37)35-11-12-39-18(14-35)24-34-21(22-23(30)32-9-10-36(22)24)15-3-5-16(6-4-15)25(38)33-19-13-17(7-8-31-19)26(27,28)29/h3-10,13,18H,2,11-12,14H2,1H3,(H2,30,32)(H,31,33,38)
InChIKeyXGQYAEVUTPLHKJ-UHFFFAOYSA-N
MW555.59 g/mol
LogP4.67
Rot. Bonds5

About 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71223105) has the molecular formula C26H24F3N7O2S and a molecular weight of 555.59 g/mol. Its IUPAC name is 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71223105
Molecular FormulaC26H24F3N7O2S
Molecular Weight555.59 g/mol
Exact Mass555.17
IUPAC Name4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCSC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H24F3N7O2S/c1-2-20(37)35-11-12-39-18(14-35)24-34-21(22-23(30)32-9-10-36(22)24)15-3-5-16(6-4-15)25(38)33-19-13-17(7-8-31-19)26(27,28)29/h3-10,13,18H,2,11-12,14H2,1H3,(H2,30,32)(H,31,33,38)
InChIKeyXGQYAEVUTPLHKJ-UHFFFAOYSA-N
XLogP4.67
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71223105) is 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCSC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XGQYAEVUTPLHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2S/c1-2-20(37)35-11-12-39-18(14-35)24-34-21(22-23(30)32-9-10-36(22)24)15-3-5-16(6-4-15)25(38)33-19-13-17(7-8-31-19)26(27,28)29/h3-10,13,18H,2,11-12,14H2,1H3,(H2,30,32)(H,31,33,38).
What are the key properties of 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 555.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(4-propanoylthiomorpholin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).