[(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

C14H14FN5OS — CID 97453129

IUPAC[(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C14H14FN5OS/c15-11-1-16-14(17-2-11)20-5-9-3-19(4-10(9)6-20)13(21)12-7-22-8-18-12/h1-2,7-10H,3-6H2/t9-,10+
InChIKeyAIEKOWXSUFZTBT-AOOOYVTPSA-N
MW319.37 g/mol
LogP1.28
Rot. Bonds2

About [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

[(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97453129) has the molecular formula C14H14FN5OS and a molecular weight of 319.37 g/mol. Its IUPAC name is [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97453129
Molecular FormulaC14H14FN5OS
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC Name[(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C14H14FN5OS/c15-11-1-16-14(17-2-11)20-5-9-3-19(4-10(9)6-20)13(21)12-7-22-8-18-12/h1-2,7-10H,3-6H2/t9-,10+
InChIKeyAIEKOWXSUFZTBT-AOOOYVTPSA-N
XLogP1.28
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (CID 97453129) is [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is AIEKOWXSUFZTBT-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H14FN5OS/c15-11-1-16-14(17-2-11)20-5-9-3-19(4-10(9)6-20)13(21)12-7-22-8-18-12/h1-2,7-10H,3-6H2/t9-,10+.
What are the key properties of [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
[(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 319.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97453129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).