4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C28H29F3N8O4 — CID 121455008

IUPAC4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3COC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H29F3N8O4/c1-4-42-18-11-15(24(40)34-20-12-19(28(29,30)31)37(3)36-20)5-6-17(18)21-22-23(32)33-9-10-38(22)25(35-21)27(2)8-7-16-13-43-26(41)39(16)14-27/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3,(H2,32,33)(H,34,36,40)/t16-,27+/m1/s1
InChIKeyCOCKMFCILCIFCN-JWIGPWBQSA-N
MW598.59 g/mol
LogP4.25
Rot. Bonds6

About 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 121455008) has the molecular formula C28H29F3N8O4 and a molecular weight of 598.59 g/mol. Its IUPAC name is 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID121455008
Molecular FormulaC28H29F3N8O4
Molecular Weight598.59 g/mol
Exact Mass598.23
IUPAC Name4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3COC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H29F3N8O4/c1-4-42-18-11-15(24(40)34-20-12-19(28(29,30)31)37(3)36-20)5-6-17(18)21-22-23(32)33-9-10-38(22)25(35-21)27(2)8-7-16-13-43-26(41)39(16)14-27/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3,(H2,32,33)(H,34,36,40)/t16-,27+/m1/s1
InChIKeyCOCKMFCILCIFCN-JWIGPWBQSA-N
XLogP4.25
TPSA141.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 121455008) is 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3COC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is COCKMFCILCIFCN-JWIGPWBQSA-N. The full InChI is InChI=1S/C28H29F3N8O4/c1-4-42-18-11-15(24(40)34-20-12-19(28(29,30)31)37(3)36-20)5-6-17(18)21-22-23(32)33-9-10-38(22)25(35-21)27(2)8-7-16-13-43-26(41)39(16)14-27/h5-6,9-12,16H,4,7-8,13-14H2,1-3H3,(H2,32,33)(H,34,36,40)/t16-,27+/m1/s1.
What are the key properties of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 598.59 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 121455008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).