2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid

C31H30Cl2FN3O6 — CID 135282788

IUPAC2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid
SMILESCOC1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C(C)=O)CC3)cc2C(=O)N1Cc1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C31H30Cl2FN3O6/c1-17(38)36-10-8-18(9-11-36)30(2,42)20-12-24-27(25(34)13-20)31(43-3,19-4-6-21(32)7-5-19)37(28(24)39)16-26-23(29(40)41)14-22(33)15-35-26/h4-7,12-15,18,42H,8-11,16H2,1-3H3,(H,40,41)
InChIKeyZYSYEBPOFCTIIA-UHFFFAOYSA-N
MW630.50 g/mol
LogP5.20
Rot. Bonds7

About 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid

2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid (PubChem CID 135282788) has the molecular formula C31H30Cl2FN3O6 and a molecular weight of 630.50 g/mol. Its IUPAC name is 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid
PubChem CID135282788
Molecular FormulaC31H30Cl2FN3O6
Molecular Weight630.50 g/mol
Exact Mass629.15
IUPAC Name2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid
SMILESCOC1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C(C)=O)CC3)cc2C(=O)N1Cc1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C31H30Cl2FN3O6/c1-17(38)36-10-8-18(9-11-36)30(2,42)20-12-24-27(25(34)13-20)31(43-3,19-4-6-21(32)7-5-19)37(28(24)39)16-26-23(29(40)41)14-22(33)15-35-26/h4-7,12-15,18,42H,8-11,16H2,1-3H3,(H,40,41)
InChIKeyZYSYEBPOFCTIIA-UHFFFAOYSA-N
XLogP5.20
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309472
(3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
CID 135282963
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
CID 137498019
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
CID 145283200
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-6-[1-(1,1-dioxothian-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
CID 137497992
2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
CID 135281582
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 152599876
6-[[(1R)-1-(4-chlorophenyl)-1-[(1-cyanocyclopropyl)methoxy]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282567
6-[[1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-(1-hydroxy-1-piperidin-4-ylethyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282959
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 150029434
2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]benzoic acid;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;6-[[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 158386097
6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 142440651

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid (CID 135282788) is 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid is COC1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C(C)=O)CC3)cc2C(=O)N1Cc1ncc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid?
The InChIKey is ZYSYEBPOFCTIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O6/c1-17(38)36-10-8-18(9-11-36)30(2,42)20-12-24-27(25(34)13-20)31(43-3,19-4-6-21(32)7-5-19)37(28(24)39)16-26-23(29(40)41)14-22(33)15-35-26/h4-7,12-15,18,42H,8-11,16H2,1-3H3,(H,40,41).
What are the key properties of 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid?
2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid has a molecular weight of 630.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 135282788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).