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

C23H25FN4O2 — CID 89499479

IUPAC2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCOCc1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C23H25FN4O2/c1-27-22(18(12-26-27)14-30-2)16-6-7-21-17(10-16)13-28(23(21)29)20(11-25)9-15-4-3-5-19(24)8-15/h3-8,10,12,20H,9,11,13-14,25H2,1-2H3/t20-/m0/s1
InChIKeyNSUKEJQISGWWDS-FQEVSTJZSA-N
MW408.48 g/mol
LogP2.90
Rot. Bonds7

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

2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (PubChem CID 89499479) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
PubChem CID89499479
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCOCc1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C23H25FN4O2/c1-27-22(18(12-26-27)14-30-2)16-6-7-21-17(10-16)13-28(23(21)29)20(11-25)9-15-4-3-5-19(24)8-15/h3-8,10,12,20H,9,11,13-14,25H2,1-2H3/t20-/m0/s1
InChIKeyNSUKEJQISGWWDS-FQEVSTJZSA-N
XLogP2.90
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555632
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-phenylpropan-2-yl]-5-[1-methyl-4-(methylsulfanylmethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 89499836
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
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-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 89499781
(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal
CID 86681462
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-[(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-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 71555269
[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]methanamine
CID 83819837

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (CID 89499479) is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-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-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is COCc1cnn(C)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-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is NSUKEJQISGWWDS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-27-22(18(12-26-27)14-30-2)16-6-7-21-17(10-16)13-28(23(21)29)20(11-25)9-15-4-3-5-19(24)8-15/h3-8,10,12,20H,9,11,13-14,25H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 408.48 g/mol, XLogP of 2.90, 7 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-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 89499479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).