(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one

C30H27Cl2FN4O4 — CID 151121860

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one (PubChem CID 151121860) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one
• PubChem CID: 151121860
• Molecular Formula: C30H27Cl2FN4O4
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.14
• IUPAC Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one
• SMILES: Cn1cc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OC2CC(O)C2)c2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C30H27Cl2FN4O4/c1-36-14-18(12-35-36)26(16-38)17-8-25-28(27(33)9-17)30(41-24-10-23(39)11-24,19-2-4-20(31)5-3-19)37(29(25)40)15-22-7-6-21(32)13-34-22/h2-9,12-14,23-24,26,38-39H,10-11,15-16H2,1H3/t23?,24?,26?,30-/m1/s1
• InChIKey: MSIXQARFVMZULH-IRELBBSQSA-N
• XLogP: 4.78
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one (CID 151121860) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one is Cn1cc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OC2CC(O)C2)c2ccc(Cl)cc2)cn1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one?

The InChIKey is MSIXQARFVMZULH-IRELBBSQSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c1-36-14-18(12-35-36)26(16-38)17-8-25-28(27(33)9-17)30(41-24-10-23(39)11-24,19-2-4-20(31)5-3-19)37(29(25)40)15-22-7-6-21(32)13-34-22/h2-9,12-14,23-24,26,38-39H,10-11,15-16H2,1H3/t23?,24?,26?,30-/m1/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one?

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one has a molecular weight of 597.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one is sourced from PubChem (CID 151121860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).