6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one

C25H26FN3O2 — CID 118468184

IUPAC6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2F)cc2c(c1C)CN([C@H]1CCC[C@@H]1O)C2=O
InChIInChI=1S/C25H26FN3O2/c1-15-16(2)21-14-28(23-5-3-6-24(23)30)25(31)20(21)12-18(15)11-17-7-8-19(13-22(17)26)29-10-4-9-27-29/h4,7-10,12-13,23-24,30H,3,5-6,11,14H2,1-2H3/t23-,24-/m0/s1
InChIKeyYAWJZMPTNUNILA-ZEQRLZLVSA-N
MW419.50 g/mol
LogP4.09
Rot. Bonds4

About 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one

6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one (PubChem CID 118468184) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one
PubChem CID118468184
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2F)cc2c(c1C)CN([C@H]1CCC[C@@H]1O)C2=O
InChIInChI=1S/C25H26FN3O2/c1-15-16(2)21-14-28(23-5-3-6-24(23)30)25(31)20(21)12-18(15)11-17-7-8-19(13-22(17)26)29-10-4-9-27-29/h4,7-10,12-13,23-24,30H,3,5-6,11,14H2,1-2H3/t23-,24-/m0/s1
InChIKeyYAWJZMPTNUNILA-ZEQRLZLVSA-N
XLogP4.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one?
The IUPAC name of 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one (CID 118468184) is 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one is Cc1c(Cc2ccc(-n3cccn3)cc2F)cc2c(c1C)CN([C@H]1CCC[C@@H]1O)C2=O.
What is the InChIKey of 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one?
The InChIKey is YAWJZMPTNUNILA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-15-16(2)21-14-28(23-5-3-6-24(23)30)25(31)20(21)12-18(15)11-17-7-8-19(13-22(17)26)29-10-4-9-27-29/h4,7-10,12-13,23-24,30H,3,5-6,11,14H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one?
6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one has a molecular weight of 419.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-[(1S,2S)-2-hydroxycyclopentyl]-4,5-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 118468184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).