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

C28H25Cl2FN4O5S — CID 135282963

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

(3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one (PubChem CID 135282963) has the molecular formula C28H25Cl2FN4O5S and a molecular weight of 619.50 g/mol. Its IUPAC name is (3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one.

Molecular Properties

• Compound Name: (3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
• PubChem CID: 135282963
• Molecular Formula: C28H25Cl2FN4O5S
• Molecular Weight: 619.50 g/mol
• Exact Mass: 618.09
• IUPAC Name: (3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
• SMILES: CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ncc(Cl)cc1S(C)(=O)=O
• InChI: InChI=1S/C28H25Cl2FN4O5S/c1-27(37,18-12-33-34(2)14-18)17-9-21-25(22(31)10-17)28(40-3,16-5-7-19(29)8-6-16)35(26(21)36)15-23-24(41(4,38)39)11-20(30)13-32-23/h5-14,37H,15H2,1-4H3/t27?,28-/m1/s1
• InChIKey: IXMPETAWBZRMPY-PLYLYKGUSA-N
• XLogP: 4.42
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one (CID 135282963) is (3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one.

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

The canonical SMILES for (3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one is CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ncc(Cl)cc1S(C)(=O)=O.

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

The InChIKey is IXMPETAWBZRMPY-PLYLYKGUSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O5S/c1-27(37,18-12-33-34(2)14-18)17-9-21-25(22(31)10-17)28(40-3,16-5-7-19(29)8-6-16)35(26(21)36)15-23-24(41(4,38)39)11-20(30)13-32-23/h5-14,37H,15H2,1-4H3/t27?,28-/m1/s1.

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

(3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one has a molecular weight of 619.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 135282963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).