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

C26H23F3N7O3+ — CID 90283156

IUPAC4-[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
SMILESN[N+]12C=CN=CC1=C([C@H]1CN3C(=O)CC[C@@H]3CO1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-32-21(11-17)33-25(38)16-3-1-15(2-4-16)24-34-23(19-12-31-9-10-36(19,24)30)20-13-35-18(14-39-20)5-6-22(35)37/h1-4,7-12,18,20H,5-6,13-14,30H2/p+1/t18-,20-,36?/m1/s1
InChIKeyXLRDXRRGFQILPM-PZYSYUQVSA-O
MW538.51 g/mol
LogP2.96
Rot. Bonds4

About 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

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 (PubChem CID 90283156) has the molecular formula C26H23F3N7O3+ and a molecular weight of 538.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID90283156
Molecular FormulaC26H23F3N7O3+
Molecular Weight538.51 g/mol
Exact Mass538.18
IUPAC Name4-[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
SMILESN[N+]12C=CN=CC1=C([C@H]1CN3C(=O)CC[C@@H]3CO1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-32-21(11-17)33-25(38)16-3-1-15(2-4-16)24-34-23(19-12-31-9-10-36(19,24)30)20-13-35-18(14-39-20)5-6-22(35)37/h1-4,7-12,18,20H,5-6,13-14,30H2/p+1/t18-,20-,36?/m1/s1
InChIKeyXLRDXRRGFQILPM-PZYSYUQVSA-O
XLogP2.96
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283611
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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282841
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-[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-[(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 90283305
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[N+]12C=CN=CC1=C([C@H]1CN3C(=O)CC[C@@H]3CO1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of 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?
The InChIKey is XLRDXRRGFQILPM-PZYSYUQVSA-O. The full InChI is InChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-32-21(11-17)33-25(38)16-3-1-15(2-4-16)24-34-23(19-12-31-9-10-36(19,24)30)20-13-35-18(14-39-20)5-6-22(35)37/h1-4,7-12,18,20H,5-6,13-14,30H2/p+1/t18-,20-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 538.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90283156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).