4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C23H21F3N7OS+ — CID 89387574

IUPAC4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN[N+]12C=CN=CC1=C(C1CNCCS1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C23H20F3N7OS/c24-23(25,26)16-5-6-30-19(11-16)31-22(34)15-3-1-14(2-4-15)21-32-20(18-13-29-8-10-35-18)17-12-28-7-9-33(17,21)27/h1-7,9,11-12,18,29H,8,10,13,27H2/p+1
InChIKeyAXPDINFFNLIGBW-UHFFFAOYSA-O
MW500.53 g/mol
LogP3.28
Rot. Bonds4

About 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89387574) has the molecular formula C23H21F3N7OS+ and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID89387574
Molecular FormulaC23H21F3N7OS+
Molecular Weight500.53 g/mol
Exact Mass500.15
IUPAC Name4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN[N+]12C=CN=CC1=C(C1CNCCS1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C23H20F3N7OS/c24-23(25,26)16-5-6-30-19(11-16)31-22(34)15-3-1-14(2-4-15)21-32-20(18-13-29-8-10-35-18)17-12-28-7-9-33(17,21)27/h1-7,9,11-12,18,29H,8,10,13,27H2/p+1
InChIKeyAXPDINFFNLIGBW-UHFFFAOYSA-O
XLogP3.28
TPSA104.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387430
4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118356785
4-[4-amino-1-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283874
4-[4-amino-1-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283156
(2S,5R)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 90283112
4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387257
4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389424
4-[4-amino-1-[3-(methoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387532
4-[4-amino-1-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311609
4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389161
4-[1-[(7R,9aS)-2-ethyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-4-aminoimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283551
4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 90186116

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89387574) is 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N[N+]12C=CN=CC1=C(C1CNCCS1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is AXPDINFFNLIGBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N7OS/c24-23(25,26)16-5-6-30-19(11-16)31-22(34)15-3-1-14(2-4-15)21-32-20(18-13-29-8-10-35-18)17-12-28-7-9-33(17,21)27/h1-7,9,11-12,18,29H,8,10,13,27H2/p+1.
What are the key properties of 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 500.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89387574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).