N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C32H25F2N7O2S — CID 135126180

IUPACN-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncccn5)C[C@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1
InChIInChI=1S/C32H25F2N7O2S/c1-2-13-43-28-17-37-27(16-38-28)26(34)15-21-9-10-25(33)24(14-21)32-20-41(30-35-11-6-12-36-30)18-23(32)19-44-31(40-32)39-29(42)22-7-4-3-5-8-22/h1,3-12,14-17,23H,13,18-20H2,(H,39,40,42)/b26-15-/t23-,32-/m0/s1
InChIKeyMZCJURVOLPUSCX-ANVJISGHSA-N
MW609.66 g/mol
LogP4.75
Rot. Bonds7

About N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 135126180) has the molecular formula C32H25F2N7O2S and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID135126180
Molecular FormulaC32H25F2N7O2S
Molecular Weight609.66 g/mol
Exact Mass609.18
IUPAC NameN-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncccn5)C[C@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1
InChIInChI=1S/C32H25F2N7O2S/c1-2-13-43-28-17-37-27(16-38-28)26(34)15-21-9-10-25(33)24(14-21)32-20-41(30-35-11-6-12-36-30)18-23(32)19-44-31(40-32)39-29(42)22-7-4-3-5-8-22/h1,3-12,14-17,23H,13,18-20H2,(H,39,40,42)/b26-15-/t23-,32-/m0/s1
InChIKeyMZCJURVOLPUSCX-ANVJISGHSA-N
XLogP4.75
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 135126180) is N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(c5ncccn5)C[C@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1.
What is the InChIKey of N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is MZCJURVOLPUSCX-ANVJISGHSA-N. The full InChI is InChI=1S/C32H25F2N7O2S/c1-2-13-43-28-17-37-27(16-38-28)26(34)15-21-9-10-25(33)24(14-21)32-20-41(30-35-11-6-12-36-30)18-23(32)19-44-31(40-32)39-29(42)22-7-4-3-5-8-22/h1,3-12,14-17,23H,13,18-20H2,(H,39,40,42)/b26-15-/t23-,32-/m0/s1.
What are the key properties of N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 609.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 135126180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).