4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H27F4N7O4 — CID 121461942

IUPAC4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@]2(C)CC[C@H]3COC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H27F4N7O4/c1-3-43-19-11-15(25(41)37-20-12-16(5-7-35-20)29(31,32)33)10-18(30)21(19)22-23-24(34)36-8-9-39(23)26(38-22)28(2)6-4-17-13-44-27(42)40(17)14-28/h5,7-12,17H,3-4,6,13-14H2,1-2H3,(H2,34,36)(H,35,37,41)/t17-,28+/m0/s1
InChIKeyKSGNUSPSHBOAMI-YMGMXPECSA-N
MW613.57 g/mol
LogP5.05
Rot. Bonds6

About 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121461942) has the molecular formula C29H27F4N7O4 and a molecular weight of 613.57 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121461942
Molecular FormulaC29H27F4N7O4
Molecular Weight613.57 g/mol
Exact Mass613.21
IUPAC Name4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@]2(C)CC[C@H]3COC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H27F4N7O4/c1-3-43-19-11-15(25(41)37-20-12-16(5-7-35-20)29(31,32)33)10-18(30)21(19)22-23-24(34)36-8-9-39(23)26(38-22)28(2)6-4-17-13-44-27(42)40(17)14-28/h5,7-12,17H,3-4,6,13-14H2,1-2H3,(H2,34,36)(H,35,37,41)/t17-,28+/m0/s1
InChIKeyKSGNUSPSHBOAMI-YMGMXPECSA-N
XLogP5.05
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121461942) is 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@]2(C)CC[C@H]3COC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is KSGNUSPSHBOAMI-YMGMXPECSA-N. The full InChI is InChI=1S/C29H27F4N7O4/c1-3-43-19-11-15(25(41)37-20-12-16(5-7-35-20)29(31,32)33)10-18(30)21(19)22-23-24(34)36-8-9-39(23)26(38-22)28(2)6-4-17-13-44-27(42)40(17)14-28/h5,7-12,17H,3-4,6,13-14H2,1-2H3,(H2,34,36)(H,35,37,41)/t17-,28+/m0/s1.
What are the key properties of 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 613.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-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-5-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121461942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).