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

C28H26F3N7O4 — CID 90311949

IUPAC4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C28H26F3N7O4/c1-27(14-41-15-27)26(40)37-10-11-42-19(13-37)24-36-21(22-23(32)34-8-9-38(22)24)16-2-4-17(5-3-16)25(39)35-20-12-18(6-7-33-20)28(29,30)31/h2-9,12,19H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,39)/t19-/m1/s1
InChIKeyWDZMYKJOFRYQQR-LJQANCHMSA-N
MW581.56 g/mol
LogP3.58
Rot. Bonds5

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

4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311949) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90311949
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C28H26F3N7O4/c1-27(14-41-15-27)26(40)37-10-11-42-19(13-37)24-36-21(22-23(32)34-8-9-38(22)24)16-2-4-17(5-3-16)25(39)35-20-12-18(6-7-33-20)28(29,30)31/h2-9,12,19H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,39)/t19-/m1/s1
InChIKeyWDZMYKJOFRYQQR-LJQANCHMSA-N
XLogP3.58
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

Acalabrutinib
CID 71226662
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
Clk-IN-T3
CID 132585205
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311949) is 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-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-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1.
What is the InChIKey of 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WDZMYKJOFRYQQR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-27(14-41-15-27)26(40)37-10-11-42-19(13-37)24-36-21(22-23(32)34-8-9-38(22)24)16-2-4-17(5-3-16)25(39)35-20-12-18(6-7-33-20)28(29,30)31/h2-9,12,19H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,39)/t19-/m1/s1.
What are the key properties of 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 581.56 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2R)-4-(3-methyloxetane-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).