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

C28H27Cl2FN2O4 — CID 135282635

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methoxycyclopropyl)methoxy]isoindol-1-one
SMILESCOC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
InChIInChI=1S/C28H27Cl2FN2O4/c1-26(2,35)18-12-22-24(23(31)13-18)28(17-4-6-19(29)7-5-17,37-16-27(36-3)10-11-27)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
InChIKeyLYJITGUIOOUBJT-MUUNZHRXSA-N
MW545.44 g/mol
LogP5.81
Rot. Bonds8

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

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methoxycyclopropyl)methoxy]isoindol-1-one (PubChem CID 135282635) has the molecular formula C28H27Cl2FN2O4 and a molecular weight of 545.44 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-methoxycyclopropyl)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-methoxycyclopropyl)methoxy]isoindol-1-one
PubChem CID135282635
Molecular FormulaC28H27Cl2FN2O4
Molecular Weight545.44 g/mol
Exact Mass544.13
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methoxycyclopropyl)methoxy]isoindol-1-one
SMILESCOC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
InChIInChI=1S/C28H27Cl2FN2O4/c1-26(2,35)18-12-22-24(23(31)13-18)28(17-4-6-19(29)7-5-17,37-16-27(36-3)10-11-27)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
InChIKeyLYJITGUIOOUBJT-MUUNZHRXSA-N
XLogP5.81
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxycyclopropyl)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-methoxycyclopropyl)methoxy]isoindol-1-one (CID 135282635) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methoxycyclopropyl)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-methoxycyclopropyl)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-methoxycyclopropyl)methoxy]isoindol-1-one is COC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)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-methoxycyclopropyl)methoxy]isoindol-1-one?
The InChIKey is LYJITGUIOOUBJT-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O4/c1-26(2,35)18-12-22-24(23(31)13-18)28(17-4-6-19(29)7-5-17,37-16-27(36-3)10-11-27)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-methoxycyclopropyl)methoxy]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methoxycyclopropyl)methoxy]isoindol-1-one has a molecular weight of 545.44 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxycyclopropyl)methoxy]isoindol-1-one is sourced from PubChem (CID 135282635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).