4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H26F3N7O2 — CID 144672892

IUPAC4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCNc1nccn2c(C3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H26F3N7O2/c1-32-25-24-23(36-26(37(24)13-12-34-25)18-6-7-20-8-9-22(39)38(20)15-18)16-2-4-17(5-3-16)27(40)35-21-14-19(10-11-33-21)28(29,30)31/h2-5,10-14,18,20H,6-9,15H2,1H3,(H,32,34)(H,33,35,40)/t18?,20-/m0/s1
InChIKeyQHHHJPOLKCPKOU-IJHRGXPZSA-N
MW549.56 g/mol
LogP4.97
Rot. Bonds5

About 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 144672892) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID144672892
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCNc1nccn2c(C3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H26F3N7O2/c1-32-25-24-23(36-26(37(24)13-12-34-25)18-6-7-20-8-9-22(39)38(20)15-18)16-2-4-17(5-3-16)27(40)35-21-14-19(10-11-33-21)28(29,30)31/h2-5,10-14,18,20H,6-9,15H2,1H3,(H,32,34)(H,33,35,40)/t18?,20-/m0/s1
InChIKeyQHHHJPOLKCPKOU-IJHRGXPZSA-N
XLogP4.97
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

5-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 123880420
4-[8-amino-3-(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 123353511
4-[8-amino-3-[(6S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 90296326
4-[8-amino-3-[(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 90296327
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
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-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123495894
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-[3-methyl-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 76901049
4-[8-amino-3-(2-benzoyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123769142
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[8-amino-3-[(6R,8aS)-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145113768
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 144672892) is 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CNc1nccn2c(C3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QHHHJPOLKCPKOU-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-32-25-24-23(36-26(37(24)13-12-34-25)18-6-7-20-8-9-22(39)38(20)15-18)16-2-4-17(5-3-16)27(40)35-21-14-19(10-11-33-21)28(29,30)31/h2-5,10-14,18,20H,6-9,15H2,1H3,(H,32,34)(H,33,35,40)/t18?,20-/m0/s1.
What are the key properties of 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-(methylamino)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 144672892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).