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

C12H13FN6S — CID 97386551

IUPAC2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESFc1cnc(N2CC[C@@H]3[C@@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C12H13FN6S/c13-8-5-14-11(15-6-8)18-3-1-10-9(18)2-4-19(10)12-17-16-7-20-12/h5-7,9-10H,1-4H2/t9-,10+/m0/s1
InChIKeyCIKBVCJPJKVFTA-VHSXEESVSA-N
MW292.34 g/mol
LogP1.32
Rot. Bonds2

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

2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (PubChem CID 97386551) has the molecular formula C12H13FN6S and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
PubChem CID97386551
Molecular FormulaC12H13FN6S
Molecular Weight292.34 g/mol
Exact Mass292.09
IUPAC Name2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESFc1cnc(N2CC[C@@H]3[C@@H]2CCN3c2nncs2)nc1
InChIInChI=1S/C12H13FN6S/c13-8-5-14-11(15-6-8)18-3-1-10-9(18)2-4-19(10)12-17-16-7-20-12/h5-7,9-10H,1-4H2/t9-,10+/m0/s1
InChIKeyCIKBVCJPJKVFTA-VHSXEESVSA-N
XLogP1.32
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (CID 97386551) is 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is Fc1cnc(N2CC[C@@H]3[C@@H]2CCN3c2nncs2)nc1.
What is the InChIKey of 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The InChIKey is CIKBVCJPJKVFTA-VHSXEESVSA-N. The full InChI is InChI=1S/C12H13FN6S/c13-8-5-14-11(15-6-8)18-3-1-10-9(18)2-4-19(10)12-17-16-7-20-12/h5-7,9-10H,1-4H2/t9-,10+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole has a molecular weight of 292.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 97386551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).