(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

C17H25F3N4O5S — CID 155844708

IUPAC(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
SMILESCCCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1cc(OC)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-4-9-23(20,21)19-8-6-12-13(19)5-7-18(12)14-10-15(22-2)17-11-16-14;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyMHQBXQIEWOZCNN-JHEYCYPBSA-N
MW454.47 g/mol
LogP1.90
Rot. Bonds6

About (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

(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 (PubChem CID 155844708) has the molecular formula C17H25F3N4O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155844708
Molecular FormulaC17H25F3N4O5S
Molecular Weight454.47 g/mol
Exact Mass454.15
IUPAC Name(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
SMILESCCCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1cc(OC)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-4-9-23(20,21)19-8-6-12-13(19)5-7-18(12)14-10-15(22-2)17-11-16-14;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyMHQBXQIEWOZCNN-JHEYCYPBSA-N
XLogP1.90
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
N-[[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155837556
(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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1cc(OC)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is MHQBXQIEWOZCNN-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H24N4O3S.C2HF3O2/c1-3-4-9-23(20,21)19-8-6-12-13(19)5-7-18(12)14-10-15(22-2)17-11-16-14;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 454.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155844708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).