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

C17H17FN6OS — CID 136611492

IUPAC2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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]3CNC[C@H]3C2)s1
InChIInChI=1S/C17H17FN6OS/c18-13-1-9(10-5-20-21-6-10)2-14(25)15(13)16-22-23-17(26-16)24-7-11-3-19-4-12(11)8-24/h1-2,5-6,11-12,19,25H,3-4,7-8H2,(H,20,21)/t11-,12+
InChIKeyNWBBUVYUDDBDNC-TXEJJXNPSA-N
MW372.43 g/mol
LogP2.10
Rot. Bonds3

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

2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (PubChem CID 136611492) has the molecular formula C17H17FN6OS and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
PubChem CID136611492
Molecular FormulaC17H17FN6OS
Molecular Weight372.43 g/mol
Exact Mass372.12
IUPAC Name2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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]3CNC[C@H]3C2)s1
InChIInChI=1S/C17H17FN6OS/c18-13-1-9(10-5-20-21-6-10)2-14(25)15(13)16-22-23-17(26-16)24-7-11-3-19-4-12(11)8-24/h1-2,5-6,11-12,19,25H,3-4,7-8H2,(H,20,21)/t11-,12+
InChIKeyNWBBUVYUDDBDNC-TXEJJXNPSA-N
XLogP2.10
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 154676221
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155047490
4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162656977
3,4-Difluoro-2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1H-pyrazol-4-yl)phenol
CID 136242969
3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611482
2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611498
2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
CID 90282372
2-[2-fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
CID 123870571
tert-Butyl 2-(5-(2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl)-1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 136341347
2-(5-(2,7-Diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl)-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 136341348
2-[5-[2-fluoro-6-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 136611493
2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 137122326

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol (CID 136611492) is 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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]3CNC[C@H]3C2)s1.
What is the InChIKey of 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is NWBBUVYUDDBDNC-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H17FN6OS/c18-13-1-9(10-5-20-21-6-10)2-14(25)15(13)16-22-23-17(26-16)24-7-11-3-19-4-12(11)8-24/h1-2,5-6,11-12,19,25H,3-4,7-8H2,(H,20,21)/t11-,12+.
What are the key properties of 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol?
2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 372.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 136611492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).