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

C26H24ClN5O — CID 89499781

IUPAC2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(-c3ccncc3)c1)C2=O
InChIInChI=1S/C26H24ClN5O/c1-31-25(24(27)15-30-31)20-5-6-23-21(13-20)16-32(26(23)33)22(14-28)12-17-3-2-4-19(11-17)18-7-9-29-10-8-18/h2-11,13,15,22H,12,14,16,28H2,1H3/t22-/m0/s1
InChIKeySXQSXYOUOYNZEC-QFIPXVFZSA-N
MW457.97 g/mol
LogP4.33
Rot. Bonds6

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

2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 89499781) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
PubChem CID89499781
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(-c3ccncc3)c1)C2=O
InChIInChI=1S/C26H24ClN5O/c1-31-25(24(27)15-30-31)20-5-6-23-21(13-20)16-32(26(23)33)22(14-28)12-17-3-2-4-19(11-17)18-7-9-29-10-8-18/h2-11,13,15,22H,12,14,16,28H2,1H3/t22-/m0/s1
InChIKeySXQSXYOUOYNZEC-QFIPXVFZSA-N
XLogP4.33
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-3-amino-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]benzonitrile
CID 71554880
2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 89499538
2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
CID 78110430
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 89499479
2-[(2S)-1-amino-3-phenylpropan-2-yl]-5-[1-methyl-4-(methylsulfanylmethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 89499836
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(2-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71555702
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555632
(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal
CID 86681462
2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione
CID 123465113
2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 89499476
2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 89499760
2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 123204374

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (CID 89499781) is 2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)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-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)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(-c3ccncc3)c1)C2=O.
What is the InChIKey of 2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is SXQSXYOUOYNZEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-31-25(24(27)15-30-31)20-5-6-23-21(13-20)16-32(26(23)33)22(14-28)12-17-3-2-4-19(11-17)18-7-9-29-10-8-18/h2-11,13,15,22H,12,14,16,28H2,1H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 457.97 g/mol, XLogP of 4.33, 6 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-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 89499781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).