2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one

C25H28F2N4O2 — CID 71554743

IUPAC2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one
SMILESCCCOCc1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O
InChIInChI=1S/C25H28F2N4O2/c1-3-6-33-15-19-13-29-30(2)24(19)17-4-5-23-18(10-17)14-31(25(23)32)22(12-28)9-16-7-20(26)11-21(27)8-16/h4-5,7-8,10-11,13,22H,3,6,9,12,14-15,28H2,1-2H3/t22-/m0/s1
InChIKeyDCJSPLDESAFQRE-QFIPXVFZSA-N
MW454.52 g/mol
LogP3.82
Rot. Bonds9

About 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one

2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one (PubChem CID 71554743) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one
PubChem CID71554743
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one
SMILESCCCOCc1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O
InChIInChI=1S/C25H28F2N4O2/c1-3-6-33-15-19-13-29-30(2)24(19)17-4-5-23-18(10-17)14-31(25(23)32)22(12-28)9-16-7-20(26)11-21(27)8-16/h4-5,7-8,10-11,13,22H,3,6,9,12,14-15,28H2,1-2H3/t22-/m0/s1
InChIKeyDCJSPLDESAFQRE-QFIPXVFZSA-N
XLogP3.82
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one (CID 71554743) is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one is CCCOCc1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O.
What is the InChIKey of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is DCJSPLDESAFQRE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-3-6-33-15-19-13-29-30(2)24(19)17-4-5-23-18(10-17)14-31(25(23)32)22(12-28)9-16-7-20(26)11-21(27)8-16/h4-5,7-8,10-11,13,22H,3,6,9,12,14-15,28H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 454.52 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71554743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).