(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C17H20FN3OS — CID 134454712

IUPAC(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFc1ccc(OC2C[C@@H]3CN(CSc4cn[nH]c4)C[C@@H]3C2)cc1
InChIInChI=1S/C17H20FN3OS/c18-14-1-3-15(4-2-14)22-16-5-12-9-21(10-13(12)6-16)11-23-17-7-19-20-8-17/h1-4,7-8,12-13,16H,5-6,9-11H2,(H,19,20)/t12-,13+,16?
InChIKeyZTTKPQDDBIBKRN-OCZCAGDBSA-N
MW333.43 g/mol
LogP3.39
Rot. Bonds5

About (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 134454712) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID134454712
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFc1ccc(OC2C[C@@H]3CN(CSc4cn[nH]c4)C[C@@H]3C2)cc1
InChIInChI=1S/C17H20FN3OS/c18-14-1-3-15(4-2-14)22-16-5-12-9-21(10-13(12)6-16)11-23-17-7-19-20-8-17/h1-4,7-8,12-13,16H,5-6,9-11H2,(H,19,20)/t12-,13+,16?
InChIKeyZTTKPQDDBIBKRN-OCZCAGDBSA-N
XLogP3.39
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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

(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 138649829
4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 134454531
1-ethyl-3-(4-fluorophenoxy)azetidine
CID 89379644
2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
CID 118981672
4-[3-(4-fluorophenoxy)azetidin-1-yl]butan-1-ol
CID 161259641
4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 118981739
6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol
CID 134450620
2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone
CID 134450555
(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667313
[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite
CID 121247631
[(2R,4R)-4-(4-fluorophenoxy)piperidin-2-yl]methanol
CID 66961888
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645595

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 134454712) is (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Fc1ccc(OC2C[C@@H]3CN(CSc4cn[nH]c4)C[C@@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ZTTKPQDDBIBKRN-OCZCAGDBSA-N. The full InChI is InChI=1S/C17H20FN3OS/c18-14-1-3-15(4-2-14)22-16-5-12-9-21(10-13(12)6-16)11-23-17-7-19-20-8-17/h1-4,7-8,12-13,16H,5-6,9-11H2,(H,19,20)/t12-,13+,16?.
What are the key properties of (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 333.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 134454712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).