4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O4 — CID 77107254

IUPAC4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)OC3(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N7O4/c1-28(2)20-7-5-16(14-39(20)27(41)43-28)25-37-22(23-24(33)35-10-11-38(23)25)18-6-4-15(12-19(18)42-3)26(40)36-21-13-17(8-9-34-21)29(30,31)32/h4,6,8-13,16,20H,5,7,14H2,1-3H3,(H2,33,35)(H,34,36,40)/t16-,20+/m1/s1
InChIKeyLHCOJSRFGQGWDQ-UZLBHIALSA-N
MW595.58 g/mol
LogP5.13
Rot. Bonds5

About 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77107254) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID77107254
Molecular FormulaC29H28F3N7O4
Molecular Weight595.58 g/mol
Exact Mass595.22
IUPAC Name4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)OC3(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N7O4/c1-28(2)20-7-5-16(14-39(20)27(41)43-28)25-37-22(23-24(33)35-10-11-38(23)25)18-6-4-15(12-19(18)42-3)26(40)36-21-13-17(8-9-34-21)29(30,31)32/h4,6,8-13,16,20H,5,7,14H2,1-3H3,(H2,33,35)(H,34,36,40)/t16-,20+/m1/s1
InChIKeyLHCOJSRFGQGWDQ-UZLBHIALSA-N
XLogP5.13
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-[3-[(6S,8aR)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457521
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283326
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123206835
4-[3-[(3R,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457497
4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283398
4-[3-[(1R,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]-N-(4-cyclopropyl-2-pyridinyl)-3-methoxybenzamide
CID 77106460
4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455088
3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 121455487
4-[3-[(1R,6R,8aS)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77106862
3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid
CID 121455860
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-1-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 138601054
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 90283164

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 77107254) is 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)OC3(C)C)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LHCOJSRFGQGWDQ-UZLBHIALSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-28(2)20-7-5-16(14-39(20)27(41)43-28)25-37-22(23-24(33)35-10-11-38(23)25)18-6-4-15(12-19(18)42-3)26(40)36-21-13-17(8-9-34-21)29(30,31)32/h4,6,8-13,16,20H,5,7,14H2,1-3H3,(H2,33,35)(H,34,36,40)/t16-,20+/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 595.58 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77107254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).