(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one

C29H32Cl2FN5O4 — CID 135282086

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one
SMILESCCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2FN5O4/c1-2-28(40,18-36-9-7-33-8-10-36)20-13-23-26(24(32)14-20)29(41-12-11-38,19-3-5-21(30)6-4-19)37(27(23)39)17-25-34-15-22(31)16-35-25/h3-6,13-16,33,38,40H,2,7-12,17-18H2,1H3/t28?,29-/m1/s1
InChIKeyISTMKLDBKUEYGB-YPJJGMIRSA-N
MW604.51 g/mol
LogP3.29
Rot. Bonds10

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one (PubChem CID 135282086) has the molecular formula C29H32Cl2FN5O4 and a molecular weight of 604.51 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one
PubChem CID135282086
Molecular FormulaC29H32Cl2FN5O4
Molecular Weight604.51 g/mol
Exact Mass603.18
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one
SMILESCCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2FN5O4/c1-2-28(40,18-36-9-7-33-8-10-36)20-13-23-26(24(32)14-20)29(41-12-11-38,19-3-5-21(30)6-4-19)37(27(23)39)17-25-34-15-22(31)16-35-25/h3-6,13-16,33,38,40H,2,7-12,17-18H2,1H3/t28?,29-/m1/s1
InChIKeyISTMKLDBKUEYGB-YPJJGMIRSA-N
XLogP3.29
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one (CID 135282086) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one is CCC(O)(CN1CCNCC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one?
The InChIKey is ISTMKLDBKUEYGB-YPJJGMIRSA-N. The full InChI is InChI=1S/C29H32Cl2FN5O4/c1-2-28(40,18-36-9-7-33-8-10-36)20-13-23-26(24(32)14-20)29(41-12-11-38,19-3-5-21(30)6-4-19)37(27(23)39)17-25-34-15-22(31)16-35-25/h3-6,13-16,33,38,40H,2,7-12,17-18H2,1H3/t28?,29-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one has a molecular weight of 604.51 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(2-hydroxy-1-piperazin-1-ylbutan-2-yl)isoindol-1-one is sourced from PubChem (CID 135282086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).