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

C14H16FN5S — CID 98777025

IUPAC2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESFc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1
InChIInChI=1S/C14H16FN5S/c15-12-3-17-14(18-4-12)20-7-10-5-19(6-11(10)8-20)9-13-16-1-2-21-13/h1-4,10-11H,5-9H2/t10-,11+
InChIKeyUFUJKBFRUYOTDS-PHIMTYICSA-N
MW305.38 g/mol
LogP1.64
Rot. Bonds3

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

2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole (PubChem CID 98777025) has the molecular formula C14H16FN5S and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
PubChem CID98777025
Molecular FormulaC14H16FN5S
Molecular Weight305.38 g/mol
Exact Mass305.11
IUPAC Name2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESFc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1
InChIInChI=1S/C14H16FN5S/c15-12-3-17-14(18-4-12)20-7-10-5-19(6-11(10)8-20)9-13-16-1-2-21-13/h1-4,10-11H,5-9H2/t10-,11+
InChIKeyUFUJKBFRUYOTDS-PHIMTYICSA-N
XLogP1.64
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376748
2-[[7-(5-Fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 118741033
2-[[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 42194400
5-fluoro-N-methyl-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
CID 141304002
2-[[(5R)-7-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 97450254
2-[[(5S)-7-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 97450255
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine
CID 128973451
5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 129008406
2-[[2-(5-Fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 134080117
1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 137861322
2-[(5-Pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829270
2-[[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155834132

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole (CID 98777025) is 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole is Fc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.
What is the InChIKey of 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The InChIKey is UFUJKBFRUYOTDS-PHIMTYICSA-N. The full InChI is InChI=1S/C14H16FN5S/c15-12-3-17-14(18-4-12)20-7-10-5-19(6-11(10)8-20)9-13-16-1-2-21-13/h1-4,10-11H,5-9H2/t10-,11+.
What are the key properties of 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole has a molecular weight of 305.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 98777025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).