(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C13H16F3N3O4S — CID 122070740

IUPAC(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C13H16F3N3O4S/c14-13(15,16)8-18-6-10(4-17-18)24(22,23)19-5-9-2-1-3-12(9,7-19)11(20)21/h4,6,9H,1-3,5,7-8H2,(H,20,21)/t9-,12+/m0/s1
InChIKeyFUMXLEGXNMKMHL-JOYOIKCWSA-N
MW367.35 g/mol
LogP1.32
Rot. Bonds4

About (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122070740) has the molecular formula C13H16F3N3O4S and a molecular weight of 367.35 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122070740
Molecular FormulaC13H16F3N3O4S
Molecular Weight367.35 g/mol
Exact Mass367.08
IUPAC Name(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C13H16F3N3O4S/c14-13(15,16)8-18-6-10(4-17-18)24(22,23)19-5-9-2-1-3-12(9,7-19)11(20)21/h4,6,9H,1-3,5,7-8H2,(H,20,21)/t9-,12+/m0/s1
InChIKeyFUMXLEGXNMKMHL-JOYOIKCWSA-N
XLogP1.32
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679594
(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070674
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714040
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
(3aS,6aR)-2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679506
(3aS,6aR)-2-(2,6-dichloro-4-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070790
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416
(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585
2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712775

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122070740) is (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cnn(CC(F)(F)F)c1)C2.
What is the InChIKey of (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FUMXLEGXNMKMHL-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16F3N3O4S/c14-13(15,16)8-18-6-10(4-17-18)24(22,23)19-5-9-2-1-3-12(9,7-19)11(20)21/h4,6,9H,1-3,5,7-8H2,(H,20,21)/t9-,12+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 367.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122070740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).