4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C35H32F3N7O5 — CID 86727874

IUPAC4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CC[C@@H]5COC(=O)N5C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C35H32F3N7O5/c1-48-26-10-8-22(27(16-26)49-2)17-41-31-30-29(43-32(44(30)14-13-40-31)23-7-9-25-19-50-34(47)45(25)18-23)20-3-5-21(6-4-20)33(46)42-28-15-24(11-12-39-28)35(36,37)38/h3-6,8,10-16,23,25H,7,9,17-19H2,1-2H3,(H,40,41)(H,39,42,46)/t23-,25-/m1/s1
InChIKeyIAPRWALGGJKXLE-ILBGXUMGSA-N
MW687.68 g/mol
LogP6.39
Rot. Bonds9

About 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 86727874) has the molecular formula C35H32F3N7O5 and a molecular weight of 687.68 g/mol. Its IUPAC name is 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID86727874
Molecular FormulaC35H32F3N7O5
Molecular Weight687.68 g/mol
Exact Mass687.24
IUPAC Name4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CC[C@@H]5COC(=O)N5C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C35H32F3N7O5/c1-48-26-10-8-22(27(16-26)49-2)17-41-31-30-29(43-32(44(30)14-13-40-31)23-7-9-25-19-50-34(47)45(25)18-23)20-3-5-21(6-4-20)33(46)42-28-15-24(11-12-39-28)35(36,37)38/h3-6,8,10-16,23,25H,7,9,17-19H2,1-2H3,(H,40,41)(H,39,42,46)/t23-,25-/m1/s1
InChIKeyIAPRWALGGJKXLE-ILBGXUMGSA-N
XLogP6.39
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.68
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[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-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 86727874) is 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(CNc2nccn3c([C@@H]4CC[C@@H]5COC(=O)N5C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IAPRWALGGJKXLE-ILBGXUMGSA-N. The full InChI is InChI=1S/C35H32F3N7O5/c1-48-26-10-8-22(27(16-26)49-2)17-41-31-30-29(43-32(44(30)14-13-40-31)23-7-9-25-19-50-34(47)45(25)18-23)20-3-5-21(6-4-20)33(46)42-28-15-24(11-12-39-28)35(36,37)38/h3-6,8,10-16,23,25H,7,9,17-19H2,1-2H3,(H,40,41)(H,39,42,46)/t23-,25-/m1/s1.
What are the key properties of 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 687.68 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 86727874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).