(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid

C25H21BrClFN2O4 — CID 145283020

IUPAC(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid
SMILESCc1ccc(CN2C(=O)c3cc(Br)cc(F)c3C2(OC[C@H](C)C(=O)O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C25H21BrClFN2O4/c1-14-3-8-19(29-11-14)12-30-23(31)20-9-17(26)10-21(28)22(20)25(30,34-13-15(2)24(32)33)16-4-6-18(27)7-5-16/h3-11,15H,12-13H2,1-2H3,(H,32,33)/t15-,25?/m0/s1
InChIKeyGCDVAQCXGOOSSU-JMTKMGNOSA-N
MW547.81 g/mol
LogP5.54
Rot. Bonds7

About (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid

(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid (PubChem CID 145283020) has the molecular formula C25H21BrClFN2O4 and a molecular weight of 547.81 g/mol. Its IUPAC name is (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid
PubChem CID145283020
Molecular FormulaC25H21BrClFN2O4
Molecular Weight547.81 g/mol
Exact Mass546.04
IUPAC Name(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid
SMILESCc1ccc(CN2C(=O)c3cc(Br)cc(F)c3C2(OC[C@H](C)C(=O)O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C25H21BrClFN2O4/c1-14-3-8-19(29-11-14)12-30-23(31)20-9-17(26)10-21(28)22(20)25(30,34-13-15(2)24(32)33)16-4-6-18(27)7-5-16/h3-11,15H,12-13H2,1-2H3,(H,32,33)/t15-,25?/m0/s1
InChIKeyGCDVAQCXGOOSSU-JMTKMGNOSA-N
XLogP5.54
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.81
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 135283101
(2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide
CID 164901064
6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145283241
6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282313
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;1-[[1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 165060775
6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one
CID 135282562
3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135282912
6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 158033861
(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-N,1-dimethoxy-N-methyl-3-oxoisoindole-5-carboxamide
CID 135282786
6-[[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282594
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one
CID 151115375
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 137498101

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid (CID 145283020) is (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid is Cc1ccc(CN2C(=O)c3cc(Br)cc(F)c3C2(OC[C@H](C)C(=O)O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid?
The InChIKey is GCDVAQCXGOOSSU-JMTKMGNOSA-N. The full InChI is InChI=1S/C25H21BrClFN2O4/c1-14-3-8-19(29-11-14)12-30-23(31)20-9-17(26)10-21(28)22(20)25(30,34-13-15(2)24(32)33)16-4-6-18(27)7-5-16/h3-11,15H,12-13H2,1-2H3,(H,32,33)/t15-,25?/m0/s1.
What are the key properties of (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid?
(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid has a molecular weight of 547.81 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 145283020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).