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

C28H28F3N9O3S — CID 90311933

IUPAC4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1cc(CN2CCS(O)(O)C(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1
InChIInChI=1S/C28H28F3N9O3S/c1-38-14-17(13-35-38)15-39-10-11-44(42,43)21(16-39)26-37-23(24-25(32)34-8-9-40(24)26)18-2-4-19(5-3-18)27(41)36-22-12-20(6-7-33-22)28(29,30)31/h2-9,12-14,21,42-43H,10-11,15-16H2,1H3,(H2,32,34)(H,33,36,41)
InChIKeyCJDJGNAMGBDYFG-UHFFFAOYSA-N
MW627.65 g/mol
LogP4.69
Rot. Bonds6

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

4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311933) has the molecular formula C28H28F3N9O3S and a molecular weight of 627.65 g/mol. Its IUPAC name is 4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-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-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90311933
Molecular FormulaC28H28F3N9O3S
Molecular Weight627.65 g/mol
Exact Mass627.20
IUPAC Name4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1cc(CN2CCS(O)(O)C(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1
InChIInChI=1S/C28H28F3N9O3S/c1-38-14-17(13-35-38)15-39-10-11-44(42,43)21(16-39)26-37-23(24-25(32)34-8-9-40(24)26)18-2-4-19(5-3-18)27(41)36-22-12-20(6-7-33-22)28(29,30)31/h2-9,12-14,21,42-43H,10-11,15-16H2,1H3,(H2,32,34)(H,33,36,41)
InChIKeyCJDJGNAMGBDYFG-UHFFFAOYSA-N
XLogP4.69
TPSA159.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-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-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311933) is 4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-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-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-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-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cn1cc(CN2CCS(O)(O)C(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1.
What is the InChIKey of 4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is CJDJGNAMGBDYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O3S/c1-38-14-17(13-35-38)15-39-10-11-44(42,43)21(16-39)26-37-23(24-25(32)34-8-9-40(24)26)18-2-4-19(5-3-18)27(41)36-22-12-20(6-7-33-22)28(29,30)31/h2-9,12-14,21,42-43H,10-11,15-16H2,1H3,(H2,32,34)(H,33,36,41).
What are the key properties of 4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 627.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[1,1-dihydroxy-4-[(1-methylpyrazol-4-yl)methyl]-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).