(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C14H19F3N4O5S — CID 171673273

IUPAC(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4O3S.C2HF3O2/c1-19-12-7-11(13-8-14-12)15-5-3-10-9(15)4-6-16(10)20(2,17)18;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyKMQSSBXZRDUZJK-UXQCFNEQSA-N
MW412.39 g/mol
LogP0.73
Rot. Bonds3

About (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 171673273) has the molecular formula C14H19F3N4O5S and a molecular weight of 412.39 g/mol. Its IUPAC name is (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID171673273
Molecular FormulaC14H19F3N4O5S
Molecular Weight412.39 g/mol
Exact Mass412.10
IUPAC Name(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4O3S.C2HF3O2/c1-19-12-7-11(13-8-14-12)15-5-3-10-9(15)4-6-16(10)20(2,17)18;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyKMQSSBXZRDUZJK-UXQCFNEQSA-N
XLogP0.73
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-Methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118742705
(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155823570
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155827676
(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155834634
(3aR,6aS)-4-butylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155844708
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155859360
9-(6-Methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171673013
(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386526
(3aS,6aR)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256804
(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459345
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97473914
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777223

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 171673273) is (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is KMQSSBXZRDUZJK-UXQCFNEQSA-N. The full InChI is InChI=1S/C12H18N4O3S.C2HF3O2/c1-19-12-7-11(13-8-14-12)15-5-3-10-9(15)4-6-16(10)20(2,17)18;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;(H,6,7)/t9-,10+;/m1./s1.
What are the key properties of (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 412.39 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).