2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol

C18H18FN5OS — CID 157490084

IUPAC2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CCC[C@H]3C2)s1
InChIInChI=1S/C18H18FN5OS/c19-14-4-12(13-6-20-21-7-13)5-15(25)16(14)17-22-23-18(26-17)24-8-10-2-1-3-11(10)9-24/h4-7,10-11,25H,1-3,8-9H2,(H,20,21)/t10-,11+
InChIKeySLDDYZNAOCDLTM-PHIMTYICSA-N
MW371.44 g/mol
LogP3.68
Rot. Bonds3

About 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol

2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 157490084) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID157490084
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CCC[C@H]3C2)s1
InChIInChI=1S/C18H18FN5OS/c19-14-4-12(13-6-20-21-7-13)5-15(25)16(14)17-22-23-18(26-17)24-8-10-2-1-3-11(10)9-24/h4-7,10-11,25H,1-3,8-9H2,(H,20,21)/t10-,11+
InChIKeySLDDYZNAOCDLTM-PHIMTYICSA-N
XLogP3.68
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 157490084) is 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)cc(F)c1-c1nnc(N2C[C@H]3CCC[C@H]3C2)s1.
What is the InChIKey of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is SLDDYZNAOCDLTM-PHIMTYICSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-14-4-12(13-6-20-21-7-13)5-15(25)16(14)17-22-23-18(26-17)24-8-10-2-1-3-11(10)9-24/h4-7,10-11,25H,1-3,8-9H2,(H,20,21)/t10-,11+.
What are the key properties of 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 371.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 157490084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).