N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide

C26H26FN5O3 — CID 168817921

IUPACN-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide
SMILES[2H]C([2H])([2H])Oc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C3CCCOC3)n3ccnc(N)c23)cc1
InChIInChI=1S/C26H26FN5O3/c1-34-21-9-8-19(27)13-20(21)26(33)30-14-16-4-6-17(7-5-16)22-23-24(28)29-10-11-32(23)25(31-22)18-3-2-12-35-15-18/h4-11,13,18H,2-3,12,14-15H2,1H3,(H2,28,29)(H,30,33)/i1D3
InChIKeyHYHZQOMYTIXGEY-FIBGUPNXSA-N
MW478.54 g/mol
LogP3.95
Rot. Bonds7

About N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide

N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide (PubChem CID 168817921) has the molecular formula C26H26FN5O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide
PubChem CID168817921
Molecular FormulaC26H26FN5O3
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC NameN-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide
SMILES[2H]C([2H])([2H])Oc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C3CCCOC3)n3ccnc(N)c23)cc1
InChIInChI=1S/C26H26FN5O3/c1-34-21-9-8-19(27)13-20(21)26(33)30-14-16-4-6-17(7-5-16)22-23-24(28)29-10-11-32(23)25(31-22)18-3-2-12-35-15-18/h4-11,13,18H,2-3,12,14-15H2,1H3,(H2,28,29)(H,30,33)/i1D3
InChIKeyHYHZQOMYTIXGEY-FIBGUPNXSA-N
XLogP3.95
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[4-amino-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 175750648
N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168817889
3-amino-2-cyclopentyl-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
CID 163288215
N-[[4-[5-amino-4-cyano-1-[(3R)-oxan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358646
benzyl N-[4-[8-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]carbamate
CID 164766062
N-[[4-[5-amino-4-cyano-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358779
4-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3-(oxolan-3-yl)pyrazole-5-carboxamide
CID 164784429
3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
CID 163288177
5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 175785038
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[[4-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[3,2-d]pyrimidin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 167439428
6-chloro-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 164900727

Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide?
The IUPAC name of N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide (CID 168817921) is N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide.
What is the SMILES notation for N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide?
The canonical SMILES for N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide is [2H]C([2H])([2H])Oc1ccc(F)cc1C(=O)NCc1ccc(-c2nc(C3CCCOC3)n3ccnc(N)c23)cc1.
What is the InChIKey of N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide?
The InChIKey is HYHZQOMYTIXGEY-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-34-21-9-8-19(27)13-20(21)26(33)30-14-16-4-6-17(7-5-16)22-23-24(28)29-10-11-32(23)25(31-22)18-3-2-12-35-15-18/h4-11,13,18H,2-3,12,14-15H2,1H3,(H2,28,29)(H,30,33)/i1D3.
What are the key properties of N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide?
N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide has a molecular weight of 478.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[8-amino-3-(oxan-3-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-(trideuteriomethoxy)benzamide is sourced from PubChem (CID 168817921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).