4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H24F3N7O3 — CID 90283450

IUPAC4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C[C@H]1OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]12
InChIInChI=1S/C28H24F3N7O3/c1-2-20-19-8-7-17(14-38(19)27(40)41-20)25-36-22(23-24(32)34-11-12-37(23)25)15-3-5-16(6-4-15)26(39)35-21-13-18(9-10-33-21)28(29,30)31/h2-6,9-13,17,19-20H,1,7-8,14H2,(H2,32,34)(H,33,35,39)/t17-,19+,20-/m1/s1
InChIKeyVGDDHKJZZGQHQA-YZGWKJHDSA-N
MW563.54 g/mol
LogP4.90
Rot. Bonds5

About 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283450) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283450
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C[C@H]1OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]12
InChIInChI=1S/C28H24F3N7O3/c1-2-20-19-8-7-17(14-38(19)27(40)41-20)25-36-22(23-24(32)34-11-12-37(23)25)15-3-5-16(6-4-15)26(39)35-21-13-18(9-10-33-21)28(29,30)31/h2-6,9-13,17,19-20H,1,7-8,14H2,(H2,32,34)(H,33,35,39)/t17-,19+,20-/m1/s1
InChIKeyVGDDHKJZZGQHQA-YZGWKJHDSA-N
XLogP4.90
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283450) is 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=C[C@H]1OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]12.
What is the InChIKey of 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is VGDDHKJZZGQHQA-YZGWKJHDSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-2-20-19-8-7-17(14-38(19)27(40)41-20)25-36-22(23-24(32)34-11-12-37(23)25)15-3-5-16(6-4-15)26(39)35-21-13-18(9-10-33-21)28(29,30)31/h2-6,9-13,17,19-20H,1,7-8,14H2,(H2,32,34)(H,33,35,39)/t17-,19+,20-/m1/s1.
What are the key properties of 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 563.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,6R,8aS)-1-ethenyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).