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

C14H14FN5OS — CID 97459138

IUPAC[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1
InChIInChI=1S/C14H14FN5OS/c15-9-5-16-14(17-6-9)20-4-2-11-12(20)1-3-19(11)13(21)10-7-22-8-18-10/h5-8,11-12H,1-4H2/t11-,12+/m0/s1
InChIKeyDXQFJHXHWZYQLB-NWDGAFQWSA-N
MW319.37 g/mol
LogP1.57
Rot. Bonds2

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

[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97459138) has the molecular formula C14H14FN5OS and a molecular weight of 319.37 g/mol. Its IUPAC name is [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97459138
Molecular FormulaC14H14FN5OS
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC Name[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1
InChIInChI=1S/C14H14FN5OS/c15-9-5-16-14(17-6-9)20-4-2-11-12(20)1-3-19(11)13(21)10-7-22-8-18-10/h5-8,11-12H,1-4H2/t11-,12+/m0/s1
InChIKeyDXQFJHXHWZYQLB-NWDGAFQWSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (CID 97459138) is [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1.
What is the InChIKey of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is DXQFJHXHWZYQLB-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H14FN5OS/c15-9-5-16-14(17-6-9)20-4-2-11-12(20)1-3-19(11)13(21)10-7-22-8-18-10/h5-8,11-12H,1-4H2/t11-,12+/m0/s1.
What are the key properties of [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
[(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 319.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97459138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).