2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole

C18H19FN6S — CID 90282542

IUPAC2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
SMILESCN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4F)s3)C[C@@H]2C1
InChIInChI=1S/C18H19FN6S/c1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h2-6,13-14H,7-10H2,1H3,(H,20,21)/t13-,14+
InChIKeyNHZPYCFSBJIMBG-OKILXGFUSA-N
MW370.46 g/mol
LogP2.73
Rot. Bonds3

About 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole

2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole (PubChem CID 90282542) has the molecular formula C18H19FN6S and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
PubChem CID90282542
Molecular FormulaC18H19FN6S
Molecular Weight370.46 g/mol
Exact Mass370.14
IUPAC Name2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
SMILESCN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4F)s3)C[C@@H]2C1
InChIInChI=1S/C18H19FN6S/c1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h2-6,13-14H,7-10H2,1H3,(H,20,21)/t13-,14+
InChIKeyNHZPYCFSBJIMBG-OKILXGFUSA-N
XLogP2.73
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole 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

tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90282447
2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole
CID 122456951
2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole
CID 90282403
7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole
CID 156845418
2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
CID 163465406
2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155082853
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436
2-[3-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536703
2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol;tetrahydrochloride
CID 155682781
4-(4-fluoro-3-methylphenyl)-1H-pyrazole
CID 118018809
2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 159351483
2-[6-[[(1R,2S)-2-fluorocyclopentyl]-methylamino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 161096427

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole (CID 90282542) is 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole is CN1C[C@@H]2CN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4F)s3)C[C@@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
The InChIKey is NHZPYCFSBJIMBG-OKILXGFUSA-N. The full InChI is InChI=1S/C18H19FN6S/c1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h2-6,13-14H,7-10H2,1H3,(H,20,21)/t13-,14+.
What are the key properties of 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole?
2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole has a molecular weight of 370.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 90282542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).