4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H23F4N7O3 — CID 77106244

IUPAC4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@H]1OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@@H]12
InChIInChI=1S/C27H23F4N7O3/c1-13-19-5-3-15(12-38(19)26(40)41-13)24-36-21(22-23(32)34-8-9-37(22)24)17-4-2-14(10-18(17)28)25(39)35-20-11-16(6-7-33-20)27(29,30)31/h2,4,6-11,13,15,19H,3,5,12H2,1H3,(H2,32,34)(H,33,35,39)/t13-,15+,19-/m0/s1
InChIKeyNIORCNMZTPUXPX-OHNRDTAOSA-N
MW569.52 g/mol
LogP4.87
Rot. Bonds4

About 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77106244) has the molecular formula C27H23F4N7O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID77106244
Molecular FormulaC27H23F4N7O3
Molecular Weight569.52 g/mol
Exact Mass569.18
IUPAC Name4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@H]1OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@@H]12
InChIInChI=1S/C27H23F4N7O3/c1-13-19-5-3-15(12-38(19)26(40)41-13)24-36-21(22-23(32)34-8-9-37(22)24)17-4-2-14(10-18(17)28)25(39)35-20-11-16(6-7-33-20)27(29,30)31/h2,4,6-11,13,15,19H,3,5,12H2,1H3,(H2,32,34)(H,33,35,39)/t13-,15+,19-/m0/s1
InChIKeyNIORCNMZTPUXPX-OHNRDTAOSA-N
XLogP4.87
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 77106244) is 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@@H]1OC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@@H]12.
What is the InChIKey of 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NIORCNMZTPUXPX-OHNRDTAOSA-N. The full InChI is InChI=1S/C27H23F4N7O3/c1-13-19-5-3-15(12-38(19)26(40)41-13)24-36-21(22-23(32)34-8-9-37(22)24)17-4-2-14(10-18(17)28)25(39)35-20-11-16(6-7-33-20)27(29,30)31/h2,4,6-11,13,15,19H,3,5,12H2,1H3,(H2,32,34)(H,33,35,39)/t13-,15+,19-/m0/s1.
What are the key properties of 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 569.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,6R,8aS)-1-methyl-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77106244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).