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

C18H20ClFN4O3 — CID 171707607

IUPAC5-[(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
SMILESCl.Cn1cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H19FN4O3.ClH/c1-22-9-14(16(24)21-18(22)26)17(25)23-8-11-6-20-7-13(11)15(23)10-3-2-4-12(19)5-10;/h2-5,9,11,13,15,20H,6-8H2,1H3,(H,21,24,26);1H/t11-,13-,15+;/m0./s1
InChIKeyMTACHHLSZLFLGO-OJTYFHHOSA-N
MW394.83 g/mol
LogP0.67
Rot. Bonds2

About 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

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 (PubChem CID 171707607) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID171707607
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name5-[(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
SMILESCl.Cn1cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2cccc(F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H19FN4O3.ClH/c1-22-9-14(16(24)21-18(22)26)17(25)23-8-11-6-20-7-13(11)15(23)10-3-2-4-12(19)5-10;/h2-5,9,11,13,15,20H,6-8H2,1H3,(H,21,24,26);1H/t11-,13-,15+;/m0./s1
InChIKeyMTACHHLSZLFLGO-OJTYFHHOSA-N
XLogP0.67
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 91793434
[(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,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
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]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171712001
[(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
[(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
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 120802342
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone;dihydrochloride
CID 171325652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cn1cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2cccc(F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is MTACHHLSZLFLGO-OJTYFHHOSA-N. The full InChI is InChI=1S/C18H19FN4O3.ClH/c1-22-9-14(16(24)21-18(22)26)17(25)23-8-11-6-20-7-13(11)15(23)10-3-2-4-12(19)5-10;/h2-5,9,11,13,15,20H,6-8H2,1H3,(H,21,24,26);1H/t11-,13-,15+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 394.83 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171707607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).