(3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C24H25FN4O3 — CID 122513516

IUPAC(3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
InChIInChI=1S/C24H25FN4O3/c1-24(2,32)10-22(30)27-12-15-13-28(23(31)17(15)14-27)19-8-5-9-20-16(19)11-26-29(20)21-7-4-3-6-18(21)25/h3-9,11,15,17,32H,10,12-14H2,1-2H3/t15-,17-/m0/s1
InChIKeyRLXGMHWKXRLKHB-RDJZCZTQSA-N
MW436.49 g/mol
LogP2.75
Rot. Bonds4

About (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 122513516) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID122513516
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name(3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
InChIInChI=1S/C24H25FN4O3/c1-24(2,32)10-22(30)27-12-15-13-28(23(31)17(15)14-27)19-8-5-9-20-16(19)11-26-29(20)21-7-4-3-6-18(21)25/h3-9,11,15,17,32H,10,12-14H2,1-2H3/t15-,17-/m0/s1
InChIKeyRLXGMHWKXRLKHB-RDJZCZTQSA-N
XLogP2.75
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Related Compounds

1-[1-(2-fluorophenyl)-1H-indazol-4-yl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]imidazolidin-2-one
CID 118937903
1-[1-(2-fluorophenyl)-1H-indazol-4-yl]-3-(4-methyl-2-oxopentyl)imidazolidin-2-one
CID 118937925
2-benzyl-5-[1-(2-fluorophenyl)indazol-4-yl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 127047252
1-[1-(2-fluorophenyl)-1H-indazol-4-yl]-3-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}imidazolidin-2-one
CID 118937784
(3aS,6aS)-5-[1-(2-fluorophenyl)-1H-indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)hexahydropyrrolo[3,4-b]pyrrol-6(1H)-one
CID 122513481
US9783527, Example 106
CID 118937600
1-{2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl}-3-[1-(2-fluorophenyl)-1H-indazol-4-yl]imidazolidin-2-one
CID 118937657
US9783527, Example 167
CID 118937660
US9783527, Example 168
CID 118937665
US9783527, Example 126
CID 118937724
US9783527, Example 116
CID 118937753
1-[2-(2-Ethylpyrrolidin-1-
CID 118937857

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 122513516) is (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is RLXGMHWKXRLKHB-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-24(2,32)10-22(30)27-12-15-13-28(23(31)17(15)14-27)19-8-5-9-20-16(19)11-26-29(20)21-7-4-3-6-18(21)25/h3-9,11,15,17,32H,10,12-14H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 436.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-2-(3-hydroxy-3-methylbutanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 122513516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).