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

C24H25FN4O3 — CID 122513481

IUPAC(3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one
SMILESCC(C)(O)CC(=O)N1CC[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]21
InChIInChI=1S/C24H25FN4O3/c1-24(2,32)12-21(30)27-11-10-15-14-28(23(31)22(15)27)18-8-5-9-19-16(18)13-26-29(19)20-7-4-3-6-17(20)25/h3-9,13,15,22,32H,10-12,14H2,1-2H3/t15-,22-/m0/s1
InChIKeyVGPVZPALXCWXDX-NYHFZMIOSA-N
MW436.49 g/mol
LogP2.89
Rot. Bonds4

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

(3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one (PubChem CID 122513481) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one
PubChem CID122513481
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name(3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one
SMILESCC(C)(O)CC(=O)N1CC[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]21
InChIInChI=1S/C24H25FN4O3/c1-24(2,32)12-21(30)27-11-10-15-14-28(23(31)22(15)27)18-8-5-9-19-16(18)13-26-29(19)20-7-4-3-6-17(20)25/h3-9,13,15,22,32H,10-12,14H2,1-2H3/t15-,22-/m0/s1
InChIKeyVGPVZPALXCWXDX-NYHFZMIOSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[1-(2-fluorophenyl)-1H-indazol-4-yl]-3-{2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl}imidazolidin-2-one
CID 118937760
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
1-[1-(2-fluorophenyl)-1H-indazol-4-yl]-3-{2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl}imidazolidin-2-one
CID 118937930
(3aS,6aR)-2-[1-(2-fluorophenyl)-1H-indazol-4-yl]-5-(3-hydroxy-3-methylbutanoyl)hexahydropyrrolo[3,4-c]pyrrol-1(2H)-one
CID 122513516
4-[1-(2-fluorophenyl)indazol-4-yl]-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 127047251
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
US9783527, Example 129
CID 118937532
US9783527, Example 205
CID 118937537
US9783527, Example 132
CID 118937591
US9783527, Example 106
CID 118937600

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
The IUPAC name of (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one (CID 122513481) is (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one.
What is the SMILES notation for (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
The canonical SMILES for (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one is CC(C)(O)CC(=O)N1CC[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]21.
What is the InChIKey of (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
The InChIKey is VGPVZPALXCWXDX-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-24(2,32)12-21(30)27-11-10-15-14-28(23(31)22(15)27)18-8-5-9-19-16(18)13-26-29(19)20-7-4-3-6-17(20)25/h3-9,13,15,22,32H,10-12,14H2,1-2H3/t15-,22-/m0/s1.
What are the key properties of (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
(3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one has a molecular weight of 436.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[1-(2-fluorophenyl)indazol-4-yl]-1-(3-hydroxy-3-methylbutanoyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one is sourced from PubChem (CID 122513481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).