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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H23F4N7O3 — CID 121461268

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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@]1(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@H]2COC(=O)N2C1
InChIInChI=1S/C27H23F4N7O3/c1-26(6-4-16-12-41-25(40)38(16)13-26)24-36-20(21-22(32)34-8-9-37(21)24)17-3-2-14(10-18(17)28)23(39)35-19-11-15(5-7-33-19)27(29,30)31/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,32,34)(H,33,35,39)/t16-,26+/m0/s1
InChIKeySSZKUVZOIWNDOY-YHAMSUFESA-N
MW569.52 g/mol
LogP4.66
Rot. Bonds4

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-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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121461268) has the molecular formula C27H23F4N7O3 and a molecular weight of 569.52 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-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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121461268
Molecular FormulaC27H23F4N7O3
Molecular Weight569.52 g/mol
Exact Mass569.18
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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@]1(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@H]2COC(=O)N2C1
InChIInChI=1S/C27H23F4N7O3/c1-26(6-4-16-12-41-25(40)38(16)13-26)24-36-20(21-22(32)34-8-9-37(21)24)17-3-2-14(10-18(17)28)23(39)35-19-11-15(5-7-33-19)27(29,30)31/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,32,34)(H,33,35,39)/t16-,26+/m0/s1
InChIKeySSZKUVZOIWNDOY-YHAMSUFESA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-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-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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121461268) 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-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-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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@@]1(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@H]2COC(=O)N2C1.
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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SSZKUVZOIWNDOY-YHAMSUFESA-N. The full InChI is InChI=1S/C27H23F4N7O3/c1-26(6-4-16-12-41-25(40)38(16)13-26)24-36-20(21-22(32)34-8-9-37(21)24)17-3-2-14(10-18(17)28)23(39)35-19-11-15(5-7-33-19)27(29,30)31/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,32,34)(H,33,35,39)/t16-,26+/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-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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 569.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121461268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).