(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one

C28H27Cl2FN2O5S — CID 135282420

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(S(C)(=O)=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2FN2O5S/c1-26(2,35)18-12-22-24(23(31)13-18)28(17-4-6-19(29)7-5-17,38-16-27(10-11-27)39(3,36)37)33(25(22)34)15-21-9-8-20(30)14-32-21/h4-9,12-14,35H,10-11,15-16H2,1-3H3/t28-/m1/s1
InChIKeyCVLIAIPAXMVMDL-MUUNZHRXSA-N
MW593.50 g/mol
LogP5.21
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one (PubChem CID 135282420) has the molecular formula C28H27Cl2FN2O5S and a molecular weight of 593.50 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one
PubChem CID135282420
Molecular FormulaC28H27Cl2FN2O5S
Molecular Weight593.50 g/mol
Exact Mass592.10
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one
SMILESCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(S(C)(=O)=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2FN2O5S/c1-26(2,35)18-12-22-24(23(31)13-18)28(17-4-6-19(29)7-5-17,38-16-27(10-11-27)39(3,36)37)33(25(22)34)15-21-9-8-20(30)14-32-21/h4-9,12-14,35H,10-11,15-16H2,1-3H3/t28-/m1/s1
InChIKeyCVLIAIPAXMVMDL-MUUNZHRXSA-N
XLogP5.21
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one (CID 135282420) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(S(C)(=O)=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one?
The InChIKey is CVLIAIPAXMVMDL-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O5S/c1-26(2,35)18-12-22-24(23(31)13-18)28(17-4-6-19(29)7-5-17,38-16-27(10-11-27)39(3,36)37)33(25(22)34)15-21-9-8-20(30)14-32-21/h4-9,12-14,35H,10-11,15-16H2,1-3H3/t28-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one has a molecular weight of 593.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methylsulfonylcyclopropyl)methoxy]isoindol-1-one is sourced from PubChem (CID 135282420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).