4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H22F3N7O3 — CID 77107457

IUPAC4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@H]3CN4C(=O)CC[C@@H]4CO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C26H22F3N7O3/c27-26(28,29)16-7-8-31-19(11-16)33-25(38)15-3-1-14(2-4-15)21-22-23(30)32-9-10-35(22)24(34-21)18-12-36-17(13-39-18)5-6-20(36)37/h1-4,7-11,17-18H,5-6,12-13H2,(H2,30,32)(H,31,33,38)/t17-,18-/m1/s1
InChIKeyWFNBOVIAPKYHDH-QZTJIDSGSA-N
MW537.50 g/mol
LogP3.71
Rot. Bonds4

About 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77107457) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID77107457
Molecular FormulaC26H22F3N7O3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Name4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@H]3CN4C(=O)CC[C@@H]4CO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C26H22F3N7O3/c27-26(28,29)16-7-8-31-19(11-16)33-25(38)15-3-1-14(2-4-15)21-22-23(30)32-9-10-35(22)24(34-21)18-12-36-17(13-39-18)5-6-20(36)37/h1-4,7-11,17-18H,5-6,12-13H2,(H2,30,32)(H,31,33,38)/t17-,18-/m1/s1
InChIKeyWFNBOVIAPKYHDH-QZTJIDSGSA-N
XLogP3.71
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 77107457) is 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-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,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@H]3CN4C(=O)CC[C@@H]4CO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WFNBOVIAPKYHDH-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c27-26(28,29)16-7-8-31-19(11-16)33-25(38)15-3-1-14(2-4-15)21-22-23(30)32-9-10-35(22)24(34-21)18-12-36-17(13-39-18)5-6-20(36)37/h1-4,7-11,17-18H,5-6,12-13H2,(H2,30,32)(H,31,33,38)/t17-,18-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 537.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77107457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).