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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C27H27F3N8O2 — CID 90283233

IUPAC4-[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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C27H27F3N8O2/c1-14-11-15(26(40)33-20-12-19(27(28,29)30)36(2)35-20)4-7-18(14)22-23-24(31)32-9-10-37(23)25(34-22)16-3-5-17-6-8-21(39)38(17)13-16/h4,7,9-12,16-17H,3,5-6,8,13H2,1-2H3,(H2,31,32)(H,33,35,40)/t16-,17+/m1/s1
InChIKeyOFKKAGURRATKQU-SJORKVTESA-N
MW552.56 g/mol
LogP4.16
Rot. Bonds4

About 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 90283233) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID90283233
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Name4-[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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C27H27F3N8O2/c1-14-11-15(26(40)33-20-12-19(27(28,29)30)36(2)35-20)4-7-18(14)22-23-24(31)32-9-10-37(23)25(34-22)16-3-5-17-6-8-21(39)38(17)13-16/h4,7,9-12,16-17H,3,5-6,8,13H2,1-2H3,(H2,31,32)(H,33,35,40)/t16-,17+/m1/s1
InChIKeyOFKKAGURRATKQU-SJORKVTESA-N
XLogP4.16
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-methyl-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-[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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 90283233) is 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is Cc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is OFKKAGURRATKQU-SJORKVTESA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-14-11-15(26(40)33-20-12-19(27(28,29)30)36(2)35-20)4-7-18(14)22-23-24(31)32-9-10-37(23)25(34-22)16-3-5-17-6-8-21(39)38(17)13-16/h4,7,9-12,16-17H,3,5-6,8,13H2,1-2H3,(H2,31,32)(H,33,35,40)/t16-,17+/m1/s1.
What are the key properties of 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 552.56 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 90283233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).