1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C13H16F3N3O2S — CID 154831180

IUPAC1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCS(=O)(=O)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21
InChIInChI=1S/C13H16F3N3O2S/c1-22(20,21)19-5-4-9-7-18(8-11(9)19)12-3-2-10(6-17-12)13(14,15)16/h2-3,6,9,11H,4-5,7-8H2,1H3
InChIKeyAYXLSPLJEQHGCH-UHFFFAOYSA-N
MW335.35 g/mol
LogP1.57
Rot. Bonds2

About 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 154831180) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID154831180
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCS(=O)(=O)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21
InChIInChI=1S/C13H16F3N3O2S/c1-22(20,21)19-5-4-9-7-18(8-11(9)19)12-3-2-10(6-17-12)13(14,15)16/h2-3,6,9,11H,4-5,7-8H2,1H3
InChIKeyAYXLSPLJEQHGCH-UHFFFAOYSA-N
XLogP1.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-7-methylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[4.5]decane
CID 3234926
1-(Methylsulfonyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 23133422
1-Methylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2741811
N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
CID 45817907
N-{(3S*,4R*)-4-isopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}methanesulfonamide
CID 70711558
N-[(3S*,4R*)-1-(5-fluoro-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide
CID 70746357
[1-[3-(Trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 71985390
N-[(3R,4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
CID 72869007
2-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyridine
CID 72926904
3-[4-[4-(Trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 75384901
1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97383560
4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97383561

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 154831180) is 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CS(=O)(=O)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21.
What is the InChIKey of 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is AYXLSPLJEQHGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c1-22(20,21)19-5-4-9-7-18(8-11(9)19)12-3-2-10(6-17-12)13(14,15)16/h2-3,6,9,11H,4-5,7-8H2,1H3.
What are the key properties of 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 335.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 154831180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).