(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one

C30H33Cl2FN4O4 — CID 172809227

IUPAC(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one
SMILESCO[C@@]1([C@@H](O)CCC2CCCCN2CCO)c2c(ccc(-c3ccc(Cl)cc3)c2F)C(=O)N1Cc1ncc(Cl)cn1
InChIInChI=1S/C30H33Cl2FN4O4/c1-41-30(25(39)12-9-22-4-2-3-13-36(22)14-15-38)27-24(29(40)37(30)18-26-34-16-21(32)17-35-26)11-10-23(28(27)33)19-5-7-20(31)8-6-19/h5-8,10-11,16-17,22,25,38-39H,2-4,9,12-15,18H2,1H3/t22?,25-,30-/m0/s1
InChIKeyRXYOZCQXTKPDNM-POVIAMFCSA-N
MW603.52 g/mol
LogP5.03
Rot. Bonds10

About (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one

(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one (PubChem CID 172809227) has the molecular formula C30H33Cl2FN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one
PubChem CID172809227
Molecular FormulaC30H33Cl2FN4O4
Molecular Weight603.52 g/mol
Exact Mass602.19
IUPAC Name(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one
SMILESCO[C@@]1([C@@H](O)CCC2CCCCN2CCO)c2c(ccc(-c3ccc(Cl)cc3)c2F)C(=O)N1Cc1ncc(Cl)cn1
InChIInChI=1S/C30H33Cl2FN4O4/c1-41-30(25(39)12-9-22-4-2-3-13-36(22)14-15-38)27-24(29(40)37(30)18-26-34-16-21(32)17-35-26)11-10-23(28(27)33)19-5-7-20(31)8-6-19/h5-8,10-11,16-17,22,25,38-39H,2-4,9,12-15,18H2,1H3/t22?,25-,30-/m0/s1
InChIKeyRXYOZCQXTKPDNM-POVIAMFCSA-N
XLogP5.03
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-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

Related Compounds

CID 137498046
CID 137498046
CID 135282534
CID 135282534
CID 135282597
CID 135282597
CID 135282598
CID 135282598
CID 135282723
CID 135282723
CID 135282931
CID 135282931
CID 135282956
CID 135282956
CID 135283031
CID 135283031
CID 137497976
CID 137497976
CID 137497986
CID 137497986
CID 163407657
CID 163407657
CID 135282086
CID 135282086

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
The IUPAC name of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one (CID 172809227) is (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
The canonical SMILES for (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one is CO[C@@]1([C@@H](O)CCC2CCCCN2CCO)c2c(ccc(-c3ccc(Cl)cc3)c2F)C(=O)N1Cc1ncc(Cl)cn1.
What is the InChIKey of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
The InChIKey is RXYOZCQXTKPDNM-POVIAMFCSA-N. The full InChI is InChI=1S/C30H33Cl2FN4O4/c1-41-30(25(39)12-9-22-4-2-3-13-36(22)14-15-38)27-24(29(40)37(30)18-26-34-16-21(32)17-35-26)11-10-23(28(27)33)19-5-7-20(31)8-6-19/h5-8,10-11,16-17,22,25,38-39H,2-4,9,12-15,18H2,1H3/t22?,25-,30-/m0/s1.
What are the key properties of (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one?
(3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one has a molecular weight of 603.52 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-[(1S)-1-hydroxy-3-[1-(2-hydroxyethyl)piperidin-2-yl]propyl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 172809227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).