N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C23H22F2N6OS — CID 90402014

IUPACN-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESNc1ccc(F)c(C23CN(c4ncc(F)cn4)CC2CSC(NC(=O)c2ccccc2)N3)c1
InChIInChI=1S/C23H22F2N6OS/c24-16-9-27-21(28-10-16)31-11-15-12-33-22(29-20(32)14-4-2-1-3-5-14)30-23(15,13-31)18-8-17(26)6-7-19(18)25/h1-10,15,22,30H,11-13,26H2,(H,29,32)
InChIKeyUCKAMCKPMQTUOV-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.72
Rot. Bonds4

About N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90402014) has the molecular formula C23H22F2N6OS and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90402014
Molecular FormulaC23H22F2N6OS
Molecular Weight468.53 g/mol
Exact Mass468.15
IUPAC NameN-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESNc1ccc(F)c(C23CN(c4ncc(F)cn4)CC2CSC(NC(=O)c2ccccc2)N3)c1
InChIInChI=1S/C23H22F2N6OS/c24-16-9-27-21(28-10-16)31-11-15-12-33-22(29-20(32)14-4-2-1-3-5-14)30-23(15,13-31)18-8-17(26)6-7-19(18)25/h1-10,15,22,30H,11-13,26H2,(H,29,32)
InChIKeyUCKAMCKPMQTUOV-UHFFFAOYSA-N
XLogP2.72
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 90402014) is N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is Nc1ccc(F)c(C23CN(c4ncc(F)cn4)CC2CSC(NC(=O)c2ccccc2)N3)c1.
What is the InChIKey of N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is UCKAMCKPMQTUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6OS/c24-16-9-27-21(28-10-16)31-11-15-12-33-22(29-20(32)14-4-2-1-3-5-14)30-23(15,13-31)18-8-17(26)6-7-19(18)25/h1-10,15,22,30H,11-13,26H2,(H,29,32).
What are the key properties of N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 468.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90402014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).