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

C15H15FN4OS — CID 97453113

IUPAC[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H15FN4OS/c16-13-3-17-15(18-4-13)20-7-11-5-19(6-12(11)8-20)14(21)10-1-2-22-9-10/h1-4,9,11-12H,5-8H2/t11-,12+
InChIKeyTUOJAHFBEKLDCU-TXEJJXNPSA-N
MW318.38 g/mol
LogP1.89
Rot. Bonds2

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

[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone (PubChem CID 97453113) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
PubChem CID97453113
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H15FN4OS/c16-13-3-17-15(18-4-13)20-7-11-5-19(6-12(11)8-20)14(21)10-1-2-22-9-10/h1-4,9,11-12H,5-8H2/t11-,12+
InChIKeyTUOJAHFBEKLDCU-TXEJJXNPSA-N
XLogP1.89
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97453114
[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 97449449
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850
[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 97422892
pyridin-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 131646904
[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97377099
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
[7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
CID 97472794
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155844158
thiophen-3-yl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247644
[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone
CID 124794311

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone (CID 97453113) is [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The InChIKey is TUOJAHFBEKLDCU-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H15FN4OS/c16-13-3-17-15(18-4-13)20-7-11-5-19(6-12(11)8-20)14(21)10-1-2-22-9-10/h1-4,9,11-12H,5-8H2/t11-,12+.
What are the key properties of [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone has a molecular weight of 318.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97453113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).