2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

C21H20ClFN4O — CID 71555555

IUPAC2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C21H20ClFN4O/c1-26-20(19(22)11-25-26)14-5-6-18-15(9-14)12-27(21(18)28)17(10-24)8-13-3-2-4-16(23)7-13/h2-7,9,11,17H,8,10,12,24H2,1H3/t17-/m0/s1
InChIKeyPKFPRTOKNHYDJK-KRWDZBQOSA-N
MW398.87 g/mol
LogP3.41
Rot. Bonds5

About 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 71555555) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
PubChem CID71555555
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C21H20ClFN4O/c1-26-20(19(22)11-25-26)14-5-6-18-15(9-14)12-27(21(18)28)17(10-24)8-13-3-2-4-16(23)7-13/h2-7,9,11,17H,8,10,12,24H2,1H3/t17-/m0/s1
InChIKeyPKFPRTOKNHYDJK-KRWDZBQOSA-N
XLogP3.41
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (CID 71555555) is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is Cn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O.
What is the InChIKey of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is PKFPRTOKNHYDJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-26-20(19(22)11-25-26)14-5-6-18-15(9-14)12-27(21(18)28)17(10-24)8-13-3-2-4-16(23)7-13/h2-7,9,11,17H,8,10,12,24H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 398.87 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71555555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).