2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one

C24H26F2N4O2 — CID 71554742

IUPAC2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCCOCc1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O
InChIInChI=1S/C24H26F2N4O2/c1-3-32-14-18-12-28-29(2)23(18)16-4-5-22-17(9-16)13-30(24(22)31)21(11-27)8-15-6-19(25)10-20(26)7-15/h4-7,9-10,12,21H,3,8,11,13-14,27H2,1-2H3/t21-/m0/s1
InChIKeyBTJIUSZPZGJNQQ-NRFANRHFSA-N
MW440.49 g/mol
LogP3.43
Rot. Bonds8

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

2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (PubChem CID 71554742) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
PubChem CID71554742
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCCOCc1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O
InChIInChI=1S/C24H26F2N4O2/c1-3-32-14-18-12-28-29(2)23(18)16-4-5-22-17(9-16)13-30(24(22)31)21(11-27)8-15-6-19(25)10-20(26)7-15/h4-7,9-10,12,21H,3,8,11,13-14,27H2,1-2H3/t21-/m0/s1
InChIKeyBTJIUSZPZGJNQQ-NRFANRHFSA-N
XLogP3.43
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-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 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (CID 71554742) is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is CCOCc1cnn(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-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is BTJIUSZPZGJNQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-3-32-14-18-12-28-29(2)23(18)16-4-5-22-17(9-16)13-30(24(22)31)21(11-27)8-15-6-19(25)10-20(26)7-15/h4-7,9-10,12,21H,3,8,11,13-14,27H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 440.49 g/mol, XLogP of 3.43, 8 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-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71554742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).