2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one

C27H26FN5O2 — CID 71555703

IUPAC2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCOc1ccc(-c2cnn(C)c2-c2ccc3c(c2)CN([C@H](CN)Cc2cccc(F)c2)C3=O)cn1
InChIInChI=1S/C27H26FN5O2/c1-32-26(24(15-31-32)19-7-9-25(35-2)30-14-19)18-6-8-23-20(12-18)16-33(27(23)34)22(13-29)11-17-4-3-5-21(28)10-17/h3-10,12,14-15,22H,11,13,16,29H2,1-2H3/t22-/m0/s1
InChIKeyPVASYPCKHWSLGO-QFIPXVFZSA-N
MW471.54 g/mol
LogP3.82
Rot. Bonds7

About 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one

2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (PubChem CID 71555703) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
PubChem CID71555703
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCOc1ccc(-c2cnn(C)c2-c2ccc3c(c2)CN([C@H](CN)Cc2cccc(F)c2)C3=O)cn1
InChIInChI=1S/C27H26FN5O2/c1-32-26(24(15-31-32)19-7-9-25(35-2)30-14-19)18-6-8-23-20(12-18)16-33(27(23)34)22(13-29)11-17-4-3-5-21(28)10-17/h3-10,12,14-15,22H,11,13,16,29H2,1-2H3/t22-/m0/s1
InChIKeyPVASYPCKHWSLGO-QFIPXVFZSA-N
XLogP3.82
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-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-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (CID 71555703) is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is COc1ccc(-c2cnn(C)c2-c2ccc3c(c2)CN([C@H](CN)Cc2cccc(F)c2)C3=O)cn1.
What is the InChIKey of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is PVASYPCKHWSLGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-32-26(24(15-31-32)19-7-9-25(35-2)30-14-19)18-6-8-23-20(12-18)16-33(27(23)34)22(13-29)11-17-4-3-5-21(28)10-17/h3-10,12,14-15,22H,11,13,16,29H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 471.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(6-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71555703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).