[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride

C20H25ClFN3OS — CID 171712001

IUPAC[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
SMILESCc1nc(C(C)C)sc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1.Cl
InChIInChI=1S/C20H24FN3OS.ClH/c1-11(2)19-23-12(3)18(26-19)20(25)24-10-14-8-22-9-16(14)17(24)13-5-4-6-15(21)7-13;/h4-7,11,14,16-17,22H,8-10H2,1-3H3;1H/t14-,16-,17+;/m0./s1
InChIKeyLGHXBNTXKKMVOS-SZIOFJSKSA-N
MW409.96 g/mol
LogP4.17
Rot. Bonds3

About [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride

[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride (PubChem CID 171712001) has the molecular formula C20H25ClFN3OS and a molecular weight of 409.96 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
PubChem CID171712001
Molecular FormulaC20H25ClFN3OS
Molecular Weight409.96 g/mol
Exact Mass409.14
IUPAC Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
SMILESCc1nc(C(C)C)sc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1.Cl
InChIInChI=1S/C20H24FN3OS.ClH/c1-11(2)19-23-12(3)18(26-19)20(25)24-10-14-8-22-9-16(14)17(24)13-5-4-6-15(21)7-13;/h4-7,11,14,16-17,22H,8-10H2,1-3H3;1H/t14-,16-,17+;/m0./s1
InChIKeyLGHXBNTXKKMVOS-SZIOFJSKSA-N
XLogP4.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride 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

[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
3-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridazin-6-one;hydrochloride
CID 171711993
(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
CID 97126846
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
CID 171709725
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171710345
5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride
CID 171706846
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclohexyl)methanone;hydrochloride
CID 171711299
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707660
5-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrimidine-2,4-dione;hydrochloride
CID 171707607
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride
CID 171707977
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 171709534
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 171325777

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride (CID 171712001) is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride is Cc1nc(C(C)C)sc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1.Cl.
What is the InChIKey of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride?
The InChIKey is LGHXBNTXKKMVOS-SZIOFJSKSA-N. The full InChI is InChI=1S/C20H24FN3OS.ClH/c1-11(2)19-23-12(3)18(26-19)20(25)24-10-14-8-22-9-16(14)17(24)13-5-4-6-15(21)7-13;/h4-7,11,14,16-17,22H,8-10H2,1-3H3;1H/t14-,16-,17+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride?
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 171712001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).