5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H20F6N4O4S — CID 155837052

IUPAC5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3CN(Cc4ccsc4)CC3C2)nc1
InChIInChI=1S/C15H18N4S.2C2HF3O2/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12;2*3-2(4,5)1(6)7/h1-5,11,13-14H,6-10H2;2*(H,6,7)
InChIKeyBDAVLLFAKQVPMO-UHFFFAOYSA-N
MW514.45 g/mol
LogP3.37
Rot. Bonds3

About 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837052) has the molecular formula C19H20F6N4O4S and a molecular weight of 514.45 g/mol. Its IUPAC name is 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837052
Molecular FormulaC19H20F6N4O4S
Molecular Weight514.45 g/mol
Exact Mass514.11
IUPAC Name5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3CN(Cc4ccsc4)CC3C2)nc1
InChIInChI=1S/C15H18N4S.2C2HF3O2/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12;2*3-2(4,5)1(6)7/h1-5,11,13-14H,6-10H2;2*(H,6,7)
InChIKeyBDAVLLFAKQVPMO-UHFFFAOYSA-N
XLogP3.37
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(5-Fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746955
2-(5-Fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745154
2-(5-Ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745458
(3aR,6aS)-1-pyrimidin-2-yl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021856
(3aR,6aS)-5-pyrimidin-5-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155825068
2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155825760
2-Pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828411
[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828970
(3aR,6aS)-2-pyrimidin-2-yl-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155829163
(2-Pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829219
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
3-Pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155830494

Frequently Asked Questions

What is the IUPAC name of 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155837052) is 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3CN(Cc4ccsc4)CC3C2)nc1.
What is the InChIKey of 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BDAVLLFAKQVPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S.2C2HF3O2/c1-3-16-15(17-4-1)19-9-13-7-18(8-14(13)10-19)6-12-2-5-20-11-12;2*3-2(4,5)1(6)7/h1-5,11,13-14H,6-10H2;2*(H,6,7).
What are the key properties of 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).