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

C82H77Cl3F3N7O14 — CID 158386097

IUPAC2-(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
SMILESCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1CCOCC1.CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(O)c1ccc(Cl)cc1)C1CCOCC1.CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C33H32ClFN4O5.C28H25ClFN3O4.C21H20ClFO5/c1-31(42,21-8-12-43-13-9-21)23-14-26-28(27(35)15-23)33(22-3-5-24(34)6-4-22,44-19-32(10-11-32)30(37)41)39(29(26)40)18-25-7-2-20(16-36)17-38-25;1-27(35,18-8-10-37-11-9-18)20-12-23-25(24(30)13-20)28(36,19-3-5-21(29)6-4-19)33(26(23)34)16-22-7-2-17(14-31)15-32-22;1-21(27,13-6-8-28-9-7-13)14-10-16(20(25)26)18(17(23)11-14)19(24)12-2-4-15(22)5-3-12/h2-7,14-15,17,21,42H,8-13,18-19H2,1H3,(H2,37,41);2-7,12-13,15,18,35-36H,8-11,16H2,1H3;2-5,10-11,13,27H,6-9H2,1H3,(H,25,26)/t31?,33-;;/m1../s1
InChIKeyGWJVCYBYKJKYGZ-BVEDZWMSSA-N
MW1547.91 g/mol
LogP12.79
Rot. Bonds19

About 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

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 (PubChem CID 158386097) has the molecular formula C82H77Cl3F3N7O14 and a molecular weight of 1547.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158386097
Molecular FormulaC82H77Cl3F3N7O14
Molecular Weight1547.91 g/mol
Exact Mass1545.45
IUPAC Name2-(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
SMILESCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1CCOCC1.CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(O)c1ccc(Cl)cc1)C1CCOCC1.CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C33H32ClFN4O5.C28H25ClFN3O4.C21H20ClFO5/c1-31(42,21-8-12-43-13-9-21)23-14-26-28(27(35)15-23)33(22-3-5-24(34)6-4-22,44-19-32(10-11-32)30(37)41)39(29(26)40)18-25-7-2-20(16-36)17-38-25;1-27(35,18-8-10-37-11-9-18)20-12-23-25(24(30)13-20)28(36,19-3-5-21(29)6-4-19)33(26(23)34)16-22-7-2-17(14-31)15-32-22;1-21(27,13-6-8-28-9-7-13)14-10-16(20(25)26)18(17(23)11-14)19(24)12-2-4-15(22)5-3-12/h2-7,14-15,17,21,42H,8-13,18-19H2,1H3,(H2,37,41);2-7,12-13,15,18,35-36H,8-11,16H2,1H3;2-5,10-11,13,27H,6-9H2,1H3,(H,25,26)/t31?,33-;;/m1../s1
InChIKeyGWJVCYBYKJKYGZ-BVEDZWMSSA-N
XLogP12.79
TPSA329.28 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001547.91
LogP ≤ 512.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 154732994
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
(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
6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 142440651
1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 135283101
6-[[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282594
bis(6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclopentyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile);6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile;bis(6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-(3-methylcyclopentyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile);6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(1S,3S)-3-hydroxycyclopentyl]oxy-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile;6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(1R,3R)-3-hydroxycyclopentyl]oxy-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 165029531
6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282313
1-[[(1R)-1-(4-chlorophenyl)-7-fluoro-2-[(5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazole-4-carbonyl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 137498029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1CCOCC1.CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(O)c1ccc(Cl)cc1)C1CCOCC1.CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 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?
The InChIKey is GWJVCYBYKJKYGZ-BVEDZWMSSA-N. The full InChI is InChI=1S/C33H32ClFN4O5.C28H25ClFN3O4.C21H20ClFO5/c1-31(42,21-8-12-43-13-9-21)23-14-26-28(27(35)15-23)33(22-3-5-24(34)6-4-22,44-19-32(10-11-32)30(37)41)39(29(26)40)18-25-7-2-20(16-36)17-38-25;1-27(35,18-8-10-37-11-9-18)20-12-23-25(24(30)13-20)28(36,19-3-5-21(29)6-4-19)33(26(23)34)16-22-7-2-17(14-31)15-32-22;1-21(27,13-6-8-28-9-7-13)14-10-16(20(25)26)18(17(23)11-14)19(24)12-2-4-15(22)5-3-12/h2-7,14-15,17,21,42H,8-13,18-19H2,1H3,(H2,37,41);2-7,12-13,15,18,35-36H,8-11,16H2,1H3;2-5,10-11,13,27H,6-9H2,1H3,(H,25,26)/t31?,33-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 1547.91 g/mol, XLogP of 12.79, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158386097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).