4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H30F3N7O4 — CID 71222837

IUPAC4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(CO)(CO)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H30F3N7O4/c1-28(15-40,16-41)27(43)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(42)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19,40-41H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,42)/t19-/m1/s1
InChIKeyAZQLVGLODOSPSK-LJQANCHMSA-N
MW597.60 g/mol
LogP3.34
Rot. Bonds7

About 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222837) has the molecular formula C29H30F3N7O4 and a molecular weight of 597.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222837
Molecular FormulaC29H30F3N7O4
Molecular Weight597.60 g/mol
Exact Mass597.23
IUPAC Name4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(CO)(CO)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H30F3N7O4/c1-28(15-40,16-41)27(43)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(42)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19,40-41H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,42)/t19-/m1/s1
InChIKeyAZQLVGLODOSPSK-LJQANCHMSA-N
XLogP3.34
TPSA158.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-[8-amino-3-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223186
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170
4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222721
4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222796
4-[8-amino-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222617
2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 121455742
4-[8-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226565
benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 90323689
4-[8-amino-3-[1-[[1-(dimethylamino)cyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123956527
4-[8-amino-3-[1-[(3-methyloxetan-3-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78041323
4-[3-[(3S,6R)-1-acetyl-6-(trifluoromethyl)piperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389277
4-[8-amino-3-[(1R,3R)-3-aminocyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223028

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222837) is 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(CO)(CO)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is AZQLVGLODOSPSK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30F3N7O4/c1-28(15-40,16-41)27(43)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(42)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19,40-41H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,42)/t19-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 597.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).