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

C25H26FN3O2 — CID 118468245

IUPAC4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(c1F)CN([C@H]1CCC[C@@H]1O)C2=O
InChIInChI=1S/C25H26FN3O2/c1-15-18(12-16-6-8-17(9-7-16)21-10-11-28(2)27-21)13-19-20(24(15)26)14-29(25(19)31)22-4-3-5-23(22)30/h6-11,13,22-23,30H,3-5,12,14H2,1-2H3/t22-,23-/m0/s1
InChIKeyDFXXJMLWODHIQN-GOTSBHOMSA-N
MW419.50 g/mol
LogP3.99
Rot. Bonds4

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

4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118468245) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID118468245
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(c1F)CN([C@H]1CCC[C@@H]1O)C2=O
InChIInChI=1S/C25H26FN3O2/c1-15-18(12-16-6-8-17(9-7-16)21-10-11-28(2)27-21)13-19-20(24(15)26)14-29(25(19)31)22-4-3-5-23(22)30/h6-11,13,22-23,30H,3-5,12,14H2,1-2H3/t22-,23-/m0/s1
InChIKeyDFXXJMLWODHIQN-GOTSBHOMSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one (CID 118468245) is 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one is Cc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc2c(c1F)CN([C@H]1CCC[C@@H]1O)C2=O.
What is the InChIKey of 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is DFXXJMLWODHIQN-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-15-18(12-16-6-8-17(9-7-16)21-10-11-28(2)27-21)13-19-20(24(15)26)14-29(25(19)31)22-4-3-5-23(22)30/h6-11,13,22-23,30H,3-5,12,14H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one?
4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]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 4-fluoro-2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118468245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).