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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide

C26H23F3N8O2 — CID 77107456

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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)cnn4)cc3)c12
InChIInChI=1S/C26H23F3N8O2/c27-26(28,29)17-11-19(35-32-12-17)33-25(39)15-3-1-14(2-4-15)21-22-23(30)31-9-10-36(22)24(34-21)16-5-6-18-7-8-20(38)37(18)13-16/h1-4,9-12,16,18H,5-8,13H2,(H2,30,31)(H,33,35,39)/t16-,18+/m1/s1
InChIKeyIZUQUGGDSDTUHM-AEFFLSMTSA-N
MW536.52 g/mol
LogP3.91
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]-N-[5-(trifluoromethyl)pyridazin-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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide (PubChem CID 77107456) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 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]-N-[5-(trifluoromethyl)pyridazin-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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide
PubChem CID77107456
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)cnn4)cc3)c12
InChIInChI=1S/C26H23F3N8O2/c27-26(28,29)17-11-19(35-32-12-17)33-25(39)15-3-1-14(2-4-15)21-22-23(30)31-9-10-36(22)24(34-21)16-5-6-18-7-8-20(38)37(18)13-16/h1-4,9-12,16,18H,5-8,13H2,(H2,30,31)(H,33,35,39)/t16-,18+/m1/s1
InChIKeyIZUQUGGDSDTUHM-AEFFLSMTSA-N
XLogP3.91
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-N-[5-(trifluoromethyl)pyridazin-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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide (CID 77107456) 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]-N-[5-(trifluoromethyl)pyridazin-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]-N-[5-(trifluoromethyl)pyridazin-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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)cnn4)cc3)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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide?
The InChIKey is IZUQUGGDSDTUHM-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c27-26(28,29)17-11-19(35-32-12-17)33-25(39)15-3-1-14(2-4-15)21-22-23(30)31-9-10-36(22)24(34-21)16-5-6-18-7-8-20(38)37(18)13-16/h1-4,9-12,16,18H,5-8,13H2,(H2,30,31)(H,33,35,39)/t16-,18+/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]-N-[5-(trifluoromethyl)pyridazin-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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide has a molecular weight of 536.52 g/mol, XLogP of 3.91, 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]-N-[5-(trifluoromethyl)pyridazin-3-yl]benzamide is sourced from PubChem (CID 77107456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).