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

C29H26F3N7O2 — CID 145113768

IUPAC4-[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
SMILESNc1nccn2c([C@@H]3CC[C@H]4CC5(CC5)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H26F3N7O2/c30-29(31,32)19-7-10-34-21(13-19)36-26(40)17-3-1-16(2-4-17)22-23-24(33)35-11-12-38(23)25(37-22)18-5-6-20-14-28(8-9-28)27(41)39(20)15-18/h1-4,7,10-13,18,20H,5-6,8-9,14-15H2,(H2,33,35)(H,34,36,40)/t18-,20+/m1/s1
InChIKeyUCZIJUGCQOKOJJ-QUCCMNQESA-N
MW561.57 g/mol
LogP4.90
Rot. Bonds4

About 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

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 (PubChem CID 145113768) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID145113768
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC Name4-[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
SMILESNc1nccn2c([C@@H]3CC[C@H]4CC5(CC5)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H26F3N7O2/c30-29(31,32)19-7-10-34-21(13-19)36-26(40)17-3-1-16(2-4-17)22-23-24(33)35-11-12-38(23)25(37-22)18-5-6-20-14-28(8-9-28)27(41)39(20)15-18/h1-4,7,10-13,18,20H,5-6,8-9,14-15H2,(H2,33,35)(H,34,36,40)/t18-,20+/m1/s1
InChIKeyUCZIJUGCQOKOJJ-QUCCMNQESA-N
XLogP4.90
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-(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-(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-[3-[(7S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77106653
4-[3-[(3S,6R)-1-acetyl-6-(trifluoromethyl)piperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389277
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
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4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
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4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222796
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-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nccn2c([C@@H]3CC[C@H]4CC5(CC5)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 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?
The InChIKey is UCZIJUGCQOKOJJ-QUCCMNQESA-N. The full InChI is InChI=1S/C29H26F3N7O2/c30-29(31,32)19-7-10-34-21(13-19)36-26(40)17-3-1-16(2-4-17)22-23-24(33)35-11-12-38(23)25(37-22)18-5-6-20-14-28(8-9-28)27(41)39(20)15-18/h1-4,7,10-13,18,20H,5-6,8-9,14-15H2,(H2,33,35)(H,34,36,40)/t18-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 561.57 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145113768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).