2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one

C24H30FN3O3 — CID 161002737

IUPAC2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one
SMILESCOCCn1ccc(CC(=O)[C@H](CC2CCCCC2)N2Cc3c(F)cccc3C2=O)n1
InChIInChI=1S/C24H30FN3O3/c1-31-13-12-27-11-10-18(26-27)15-23(29)22(14-17-6-3-2-4-7-17)28-16-20-19(24(28)30)8-5-9-21(20)25/h5,8-11,17,22H,2-4,6-7,12-16H2,1H3/t22-/m0/s1
InChIKeyTWCDRMBIVOYFDV-QFIPXVFZSA-N
MW427.52 g/mol
LogP3.78
Rot. Bonds9

About 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one

2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one (PubChem CID 161002737) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one
PubChem CID161002737
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one
SMILESCOCCn1ccc(CC(=O)[C@H](CC2CCCCC2)N2Cc3c(F)cccc3C2=O)n1
InChIInChI=1S/C24H30FN3O3/c1-31-13-12-27-11-10-18(26-27)15-23(29)22(14-17-6-3-2-4-7-17)28-16-20-19(24(28)30)8-5-9-21(20)25/h5,8-11,17,22H,2-4,6-7,12-16H2,1H3/t22-/m0/s1
InChIKeyTWCDRMBIVOYFDV-QFIPXVFZSA-N
XLogP3.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one (CID 161002737) is 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one is COCCn1ccc(CC(=O)[C@H](CC2CCCCC2)N2Cc3c(F)cccc3C2=O)n1.
What is the InChIKey of 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one?
The InChIKey is TWCDRMBIVOYFDV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-31-13-12-27-11-10-18(26-27)15-23(29)22(14-17-6-3-2-4-7-17)28-16-20-19(24(28)30)8-5-9-21(20)25/h5,8-11,17,22H,2-4,6-7,12-16H2,1H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one?
2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one has a molecular weight of 427.52 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-cyclohexyl-4-[1-(2-methoxyethyl)pyrazol-3-yl]-3-oxobutan-2-yl]-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 161002737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).