3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one

C27H21Cl2FN4O4 — CID 137498101

About 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one

3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one (PubChem CID 137498101) has the molecular formula C27H21Cl2FN4O4 and a molecular weight of 555.39 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
• PubChem CID: 137498101
• Molecular Formula: C27H21Cl2FN4O4
• Molecular Weight: 555.39 g/mol
• Exact Mass: 554.09
• IUPAC Name: 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
• SMILES: Cn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)C3(OCCO)c2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C27H21Cl2FN4O4/c1-33-14-17(12-32-33)25(36)16-10-22-24(23(30)11-16)27(38-9-8-35,18-2-4-19(28)5-3-18)34(26(22)37)15-21-7-6-20(29)13-31-21/h2-7,10-14,35H,8-9,15H2,1H3
• InChIKey: MDOIQUNGVNCLEP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?

The IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one (CID 137498101) is 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one.

What is the SMILES notation for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?

The canonical SMILES for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one is Cn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)C3(OCCO)c2ccc(Cl)cc2)cn1.

What is the InChIKey of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?

The InChIKey is MDOIQUNGVNCLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O4/c1-33-14-17(12-32-33)25(36)16-10-22-24(23(30)11-16)27(38-9-8-35,18-2-4-19(28)5-3-18)34(26(22)37)15-21-7-6-20(29)13-31-21/h2-7,10-14,35H,8-9,15H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?

3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one has a molecular weight of 555.39 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one is sourced from PubChem (CID 137498101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).