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

C16H19F3N6O4S — CID 155840749

IUPAC(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2CC[C@H]3[C@H]2CCN3c2ncccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6O2S.C2HF3O2/c1-18-9-13(17-10-18)23(21,22)20-8-4-11-12(20)3-7-19(11)14-15-5-2-6-16-14;3-2(4,5)1(6)7/h2,5-6,9-12H,3-4,7-8H2,1H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyVZPJKLWPFUEEQQ-ZVWHLABXSA-N
MW448.43 g/mol
LogP0.89
Rot. Bonds3

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

(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155840749) has the molecular formula C16H19F3N6O4S and a molecular weight of 448.43 g/mol. Its IUPAC name is (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155840749
Molecular FormulaC16H19F3N6O4S
Molecular Weight448.43 g/mol
Exact Mass448.11
IUPAC Name(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2CC[C@H]3[C@H]2CCN3c2ncccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6O2S.C2HF3O2/c1-18-9-13(17-10-18)23(21,22)20-8-4-11-12(20)3-7-19(11)14-15-5-2-6-16-14;3-2(4,5)1(6)7/h2,5-6,9-12H,3-4,7-8H2,1H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyVZPJKLWPFUEEQQ-ZVWHLABXSA-N
XLogP0.89
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155843509
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155828544
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
(3aS,7aS)-4-phenyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023695
(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171696916
(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460711
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825243
(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695408
(4S,4aS,8aS)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70748138
tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 80999314
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 62689062

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155840749) is (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-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-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@H]2CCN3c2ncccn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is VZPJKLWPFUEEQQ-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H18N6O2S.C2HF3O2/c1-18-9-13(17-10-18)23(21,22)20-8-4-11-12(20)3-7-19(11)14-15-5-2-6-16-14;3-2(4,5)1(6)7/h2,5-6,9-12H,3-4,7-8H2,1H3;(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 448.43 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).