6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one

C25H26FN3O2 — CID 118468370

IUPAC6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)cc1F)C(=O)N([C@@H]1CCC[C@H]1O)C2
InChIInChI=1S/C25H26FN3O2/c1-15-10-19-14-29(23-4-3-5-24(23)30)25(31)20(19)12-18(15)11-16-6-7-17(13-21(16)26)22-8-9-28(2)27-22/h6-10,12-13,23-24,30H,3-5,11,14H2,1-2H3/t23-,24-/m1/s1
InChIKeyOQTYJPLNJRFRRW-DNQXCXABSA-N
MW419.50 g/mol
LogP3.99
Rot. Bonds4

About 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one

6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one (PubChem CID 118468370) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
PubChem CID118468370
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)cc1F)C(=O)N([C@@H]1CCC[C@H]1O)C2
InChIInChI=1S/C25H26FN3O2/c1-15-10-19-14-29(23-4-3-5-24(23)30)25(31)20(19)12-18(15)11-16-6-7-17(13-21(16)26)22-8-9-28(2)27-22/h6-10,12-13,23-24,30H,3-5,11,14H2,1-2H3/t23-,24-/m1/s1
InChIKeyOQTYJPLNJRFRRW-DNQXCXABSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one (CID 118468370) is 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one is Cc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)cc1F)C(=O)N([C@@H]1CCC[C@H]1O)C2.
What is the InChIKey of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
The InChIKey is OQTYJPLNJRFRRW-DNQXCXABSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-15-10-19-14-29(23-4-3-5-24(23)30)25(31)20(19)12-18(15)11-16-6-7-17(13-21(16)26)22-8-9-28(2)27-22/h6-10,12-13,23-24,30H,3-5,11,14H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one?
6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one has a molecular weight of 419.50 g/mol, XLogP of 3.99, 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-(1-methylpyrazol-3-yl)phenyl]methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one is sourced from PubChem (CID 118468370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).