4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C24H22F3N7O3S — CID 90311350

IUPAC4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CCS(=O)(=O)C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C24H22F3N7O3S/c1-33-10-11-38(36,37)17(13-33)22-32-19(20-21(28)30-8-9-34(20)22)14-2-4-15(5-3-14)23(35)31-18-12-16(6-7-29-18)24(25,26)27/h2-9,12,17H,10-11,13H2,1H3,(H2,28,30)(H,29,31,35)
InChIKeyXTMMNTIOFRCZLH-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.05
Rot. Bonds4

About 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311350) has the molecular formula C24H22F3N7O3S and a molecular weight of 545.55 g/mol. Its IUPAC name is 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90311350
Molecular FormulaC24H22F3N7O3S
Molecular Weight545.55 g/mol
Exact Mass545.15
IUPAC Name4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CCS(=O)(=O)C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C24H22F3N7O3S/c1-33-10-11-38(36,37)17(13-33)22-32-19(20-21(28)30-8-9-34(20)22)14-2-4-15(5-3-14)23(35)31-18-12-16(6-7-29-18)24(25,26)27/h2-9,12,17H,10-11,13H2,1H3,(H2,28,30)(H,29,31,35)
InChIKeyXTMMNTIOFRCZLH-UHFFFAOYSA-N
XLogP3.05
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311350) is 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CCS(=O)(=O)C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XTMMNTIOFRCZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3S/c1-33-10-11-38(36,37)17(13-33)22-32-19(20-21(28)30-8-9-34(20)22)14-2-4-15(5-3-14)23(35)31-18-12-16(6-7-29-18)24(25,26)27/h2-9,12,17H,10-11,13H2,1H3,(H2,28,30)(H,29,31,35).
What are the key properties of 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 545.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(4-methyl-1,1-dioxo-1,4-thiazinan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).