4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H25F3N8O2 — CID 76903128

IUPAC4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@H]3CC[C@@H]4CNCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H25F3N8O2/c28-27(29,30)18-7-8-33-20(11-18)35-26(40)16-3-1-15(2-4-16)22-23-24(31)34-9-10-37(23)25(36-22)17-5-6-19-12-32-13-21(39)38(19)14-17/h1-4,7-11,17,19,32H,5-6,12-14H2,(H2,31,34)(H,33,35,40)/t17-,19+/m0/s1
InChIKeyZNXJVIMHAMGCOT-PKOBYXMFSA-N
MW550.55 g/mol
LogP3.32
Rot. Bonds4

About 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76903128) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76903128
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@H]3CC[C@@H]4CNCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H25F3N8O2/c28-27(29,30)18-7-8-33-20(11-18)35-26(40)16-3-1-15(2-4-16)22-23-24(31)34-9-10-37(23)25(36-22)17-5-6-19-12-32-13-21(39)38(19)14-17/h1-4,7-11,17,19,32H,5-6,12-14H2,(H2,31,34)(H,33,35,40)/t17-,19+/m0/s1
InChIKeyZNXJVIMHAMGCOT-PKOBYXMFSA-N
XLogP3.32
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76903128) is 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@H]3CC[C@@H]4CNCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZNXJVIMHAMGCOT-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c28-27(29,30)18-7-8-33-20(11-18)35-26(40)16-3-1-15(2-4-16)22-23-24(31)34-9-10-37(23)25(36-22)17-5-6-19-12-32-13-21(39)38(19)14-17/h1-4,7-11,17,19,32H,5-6,12-14H2,(H2,31,34)(H,33,35,40)/t17-,19+/m0/s1.
What are the key properties of 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 550.55 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(7S,9aR)-4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76903128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).