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

C27H26F3N7O5S — CID 90311700

IUPAC4-[8-amino-3-[4-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCS(=O)(=O)C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H26F3N7O5S/c1-42-12-7-21(38)36-11-13-43(40,41)19(15-36)25-35-22(23-24(31)33-9-10-37(23)25)16-2-4-17(5-3-16)26(39)34-20-14-18(6-8-32-20)27(28,29)30/h2-6,8-10,14,19H,7,11-13,15H2,1H3,(H2,31,33)(H,32,34,39)
InChIKeyMOHIUFVNDNFNJU-UHFFFAOYSA-N
MW617.61 g/mol
LogP2.98
Rot. Bonds7

About 4-[8-amino-3-[4-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311700) has the molecular formula C27H26F3N7O5S and a molecular weight of 617.61 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90311700
Molecular FormulaC27H26F3N7O5S
Molecular Weight617.61 g/mol
Exact Mass617.17
IUPAC Name4-[8-amino-3-[4-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCS(=O)(=O)C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H26F3N7O5S/c1-42-12-7-21(38)36-11-13-43(40,41)19(15-36)25-35-22(23-24(31)33-9-10-37(23)25)16-2-4-17(5-3-16)26(39)34-20-14-18(6-8-32-20)27(28,29)30/h2-6,8-10,14,19H,7,11-13,15H2,1H3,(H2,31,33)(H,32,34,39)
InChIKeyMOHIUFVNDNFNJU-UHFFFAOYSA-N
XLogP2.98
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[4-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-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-[4-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311700) is 4-[8-amino-3-[4-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=O)N1CCS(=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-(3-methoxypropanoyl)-1,1-dioxo-1,4-thiazinan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MOHIUFVNDNFNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O5S/c1-42-12-7-21(38)36-11-13-43(40,41)19(15-36)25-35-22(23-24(31)33-9-10-37(23)25)16-2-4-17(5-3-16)26(39)34-20-14-18(6-8-32-20)27(28,29)30/h2-6,8-10,14,19H,7,11-13,15H2,1H3,(H2,31,33)(H,32,34,39).
What are the key properties of 4-[8-amino-3-[4-(3-methoxypropanoyl)-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-(3-methoxypropanoyl)-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 617.61 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[4-(3-methoxypropanoyl)-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 90311700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).